LMucko/crystallography-open-database huggingface dataset:
Diastereo- and enantioselective [3 + 3] cycloaddition of spirocyclopropyl oxindoles using both aldonitrones and ketonitrones
Peng-Wei Xu; Jia-Kuan Liu; Lan Shen; Zhong-Yan Cao; Xiao-Li Zhao; Jun Yan; Jian Zhou; Nature Communications 8 (2017) 1619–; doi:10.1038/s41467-017-01451-1

data_1548398
_publ_section_title
;
 Diastereo- and enantioselective [3 + 3] cycloaddition of spirocyclopropyl
 oxindoles using both aldonitrones and ketonitrones
;
_journal_name_full               'Nature Communications'
_journal_page_first              1619
_journal_paper_doi               10.1038/s41467-017-01451-1
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C32 H29 Cl N2 O4 S'
_chemical_formula_weight         573.08
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 96.408(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   33.9594(19)
_cell_length_b                   8.3689(5)
_cell_length_c                   19.1807(11)
_cell_volume                     5417.2(5)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.261
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             2400
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4771
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1517
_cod_data_source_file            ncomms1619-2017-1.cif
_cod_data_source_block           major-4e
_cod_depositor_comments
;
   Crystal size            0.12 x 0.06 x 0.04 mm 
   Theta range for data collection      1.21 to 25.01 deg. 
   Limiting indices        -40<=h<=40, -9<=k<=9, -22<=l<=22 
   Reflections collected / unique    30722 / 4771 [R(int) = 0.1645] 
   Completeness to theta = 25.01    99.9 % 
   Absorption correction       Semi-empirical from equivalents 
   Max. and min. transmission      0.9896 and 0.9694 
   Refinement method         Full-matrix least-squares on F2 
   Largest diff. peak and hole      0.292 and -0.288 e. A-3 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1548398
Diastereo- and enantioselective [3 + 3] cycloaddition of spirocyclopropyl oxindoles using both aldonitrones and ketonitrones
Peng-Wei Xu; Jia-Kuan Liu; Lan Shen; Zhong-Yan Cao; Xiao-Li Zhao; Jun Yan; Jian Zhou; Nature Communications 8 (2017) 1619–; doi:10.1038/s41467-017-01451-1

data_1548399
_publ_section_title
;
 Diastereo- and enantioselective [3 + 3] cycloaddition of spirocyclopropyl
 oxindoles using both aldonitrones and ketonitrones
;
_journal_name_full               'Nature Communications'
_journal_page_first              1619
_journal_paper_doi               10.1038/s41467-017-01451-1
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C32 H29 Cl N2 O4 S'
_chemical_formula_weight         573.08
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.2960(10)
_cell_angle_beta                 102.6280(10)
_cell_angle_gamma                99.4440(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9003(3)
_cell_length_b                   13.1778(4)
_cell_length_c                   13.2084(4)
_cell_volume                     1389.26(8)
_diffrn_ambient_temperature      160.01
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.254
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             600
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6354
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1025
_cod_data_source_file            ncomms1619-2017-2.cif
_cod_data_source_block           minor-4e
_cod_depositor_comments
;
Crystal size    0.3 x 0.25 x 0.2 mm3    
Theta range for data collection    2.525 to 27.490  
Index ranges    -11<=h<=11, -17<=k<=17, -17<=l<=17
Reflections collected    42723 
Independent reflections    6354 [R(int) = 0.0427] 
Completeness to theta = 25.242    99.6   
Absorption correction    Semi-empirical from equivalents 
Max. and min. transmission    0.7456 and 0.7073 
Refinement method    Full-matrix least-squares on F2 
Extinction coefficient    n/a 
Largest diff. peak and hole    0.403 and -0.388 e.A-3 
;
_cod_database_code               1548399
Diastereo- and enantioselective [3 + 3] cycloaddition of spirocyclopropyl oxindoles using both aldonitrones and ketonitrones
Peng-Wei Xu; Jia-Kuan Liu; Lan Shen; Zhong-Yan Cao; Xiao-Li Zhao; Jun Yan; Jian Zhou; Nature Communications 8 (2017) 1619–; doi:10.1038/s41467-017-01451-1

data_1548400
_publ_section_title
;
 Diastereo- and enantioselective [3 + 3] cycloaddition of spirocyclopropyl
 oxindoles using both aldonitrones and ketonitrones
;
_journal_name_full               'Nature Communications'
_journal_page_first              1619
_journal_paper_doi               10.1038/s41467-017-01451-1
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C29 H32 Br N2 O5 P'
_chemical_formula_weight         599.45
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.990(2)
_cell_angle_beta                 99.303(2)
_cell_angle_gamma                96.865(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6736(7)
_cell_length_b                   12.6142(9)
_cell_length_c                   12.7109(9)
_cell_volume                     1422.50(18)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.542
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             620
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4985
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1701
_cod_data_source_file            ncomms1619-2017-3.cif
_cod_data_source_block           major-5o
_cod_depositor_comments
;
  Crystal size          0.36 x 0.29 x 0.16 mm
  Theta range for data collection       1.73 to 25.01 deg.  
  Limiting indices          -11<=h<=11, -14<=k<=14, -12<=l<=15 
  Reflections collected / unique       16675 / 4985 [R(int) = 0.0267] 
  Completeness to theta = 25.01       99.5 % 
  Absorption correction         Semi-empirical from equivalents 
  Max. and min. transmission     0.7905 and 0.6068 
  Refinement method       Full-matrix least-squares on F2 
  Data / restraints / parameters    4985 / 10 / 343 
  Largest diff. peak and hole     0.701 and -0.663 e.A-3  
;
_cod_database_code               1548400
Diastereo- and enantioselective [3 + 3] cycloaddition of spirocyclopropyl oxindoles using both aldonitrones and ketonitrones
Peng-Wei Xu; Jia-Kuan Liu; Lan Shen; Zhong-Yan Cao; Xiao-Li Zhao; Jun Yan; Jian Zhou; Nature Communications 8 (2017) 1619–; doi:10.1038/s41467-017-01451-1

data_1548401
_publ_section_title
;
 Diastereo- and enantioselective [3 + 3] cycloaddition of spirocyclopropyl
 oxindoles using both aldonitrones and ketonitrones
;
_journal_name_full               'Nature Communications'
_journal_page_first              1619
_journal_paper_doi               10.1038/s41467-017-01451-1
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C32 H29 Cl N2 O4 S'
_chemical_formula_weight         573.08
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.9464(9)
_cell_length_b                   16.7038(15)
_cell_length_c                   19.5947(18)
_cell_volume                     2928.2(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.241
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             1200
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5749
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1283
_cod_data_source_file            ncomms1619-2017-4.cif
_cod_data_source_block           enriched-4e
_cod_depositor_comments
;
Crystal size   0.170 x 0.130 x 0.100 mm3 
Theta range for data collection   1.602 to 25.988. 
Index ranges   -11<=h<=10, -20<=k<=20, -20<=l<=24 
Reflections collected   17637 
Independent reflections   5749 [R(int) = 0.0446] 
Completeness to theta = 25.242   100.0 %  
Absorption correction   Semi-empirical from equivalents 
Max. and min. transmission   0.7456 and 0.6439 
Refinement method   Full-matrix least-squares on F2 
Absolute structure parameter   0.02(4) 
Extinction coefficient   n/a 
Largest diff. peak and hole   0.329 and -0.205 e.A-3 

;
_cod_database_code               1548401
Diastereo- and enantioselective [3 + 3] cycloaddition of spirocyclopropyl oxindoles using both aldonitrones and ketonitrones
Peng-Wei Xu; Jia-Kuan Liu; Lan Shen; Zhong-Yan Cao; Xiao-Li Zhao; Jun Yan; Jian Zhou; Nature Communications 8 (2017) 1619–; doi:10.1038/s41467-017-01451-1

data_1548402
_publ_section_title
;
 Diastereo- and enantioselective [3 + 3] cycloaddition of spirocyclopropyl
 oxindoles using both aldonitrones and ketonitrones
;
_journal_name_full               'Nature Communications'
_journal_page_first              1619
_journal_paper_doi               10.1038/s41467-017-01451-1
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C33 H31 Cl N2 O4 S'
_chemical_formula_weight         587.11
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.9148(6)
_cell_length_b                   16.9063(12)
_cell_length_c                   19.8682(14)
_cell_volume                     2994.5(4)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.238
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_F_000             1232
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_number_parameters     374
_refine_ls_number_reflns         9195
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1130
_cod_data_source_file            ncomms1619-2017-5.cif
_cod_data_source_block           12a
_cod_depositor_comments
;
Crystal size    0.33 x 0.28 x 0.25 mm3    
Theta range for data collection    2.050 to 30.579.    
Index ranges    -12<=h<=11, -24<=k<=24, -28<=l<=28 
Reflections collected    30547 
Independent reflections    9195 [R(int) = 0.0370] 
Completeness to theta = 26.000    100.0 %  
Absorption correction    Semi-empirical from equivalents 
Max. and min. transmission    0.7461 and 0.6833 
Refinement method    Full-matrix least-squares on F2 
Absolute structure parameter    -0.01(2) 
Extinction coefficient    n/a 
Largest diff. peak and hole    0.238 and -0.311 e.A-3 
;
_cod_database_code               1548402
Diastereo- and enantioselective [3 + 3] cycloaddition of spirocyclopropyl oxindoles using both aldonitrones and ketonitrones
Peng-Wei Xu; Jia-Kuan Liu; Lan Shen; Zhong-Yan Cao; Xiao-Li Zhao; Jun Yan; Jian Zhou; Nature Communications 8 (2017) 1619–; doi:10.1038/s41467-017-01451-1

data_1548403
_publ_section_title
;
 Diastereo- and enantioselective [3 + 3] cycloaddition of spirocyclopropyl
 oxindoles using both aldonitrones and ketonitrones
;
_journal_name_full               'Nature Communications'
_journal_page_first              1619
_journal_paper_doi               10.1038/s41467-017-01451-1
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C28 H32 Cl N2 O4 P'
_chemical_formula_weight         526.98
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 93.412(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   24.051(2)
_cell_length_b                   11.1897(8)
_cell_length_c                   20.9345(15)
_cell_volume                     5624.0(7)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.227
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             2224
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4958
_refine_ls_R_factor_all          0.1833
_refine_ls_R_factor_gt           0.1252
_refine_ls_wR_factor_gt          0.3351
_refine_ls_wR_factor_ref         0.3965
_cod_data_source_file            ncomms1619-2017-6.cif
_cod_data_source_block           6
_cod_depositor_comments
;
    Crystal size  0.42 x 0.31 x 0.29 mm   
   Theta range for data collection  1.70 to 25.00 deg.  
    Limiting indices   -28<=h<=27, -13<=k<=13, -24<=l<=24  
    Reflections collected / unique   32326 / 4958 [R(int) = 0.0834]  
    Completeness to theta = 25.00  99.8 %  
    Absorption correction   Semi-empirical from equivalents  
    Max. and min. transmission  0.9370 and 0.9105  
    Refinement method    Full-matrix least-squares on F2  
    Data / restraints / parameters   4958 / 23 / 325  
    Largest diff. peak and hole   1.730 and -1.068 e. A-3  
;
_cod_original_cell_volume        5624.0(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1548403
Diastereo- and enantioselective [3 + 3] cycloaddition of spirocyclopropyl oxindoles using both aldonitrones and ketonitrones
Peng-Wei Xu; Jia-Kuan Liu; Lan Shen; Zhong-Yan Cao; Xiao-Li Zhao; Jun Yan; Jian Zhou; Nature Communications 8 (2017) 1619–; doi:10.1038/s41467-017-01451-1

data_1548404
_publ_section_title
;
 Diastereo- and enantioselective [3 + 3] cycloaddition of spirocyclopropyl
 oxindoles using both aldonitrones and ketonitrones
;
_journal_name_full               'Nature Communications'
_journal_page_first              1619
_journal_paper_doi               10.1038/s41467-017-01451-1
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C24 H19 Cl2 N O2'
_chemical_formula_weight         424.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 112.346(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.0939(6)
_cell_length_b                   24.1607(14)
_cell_length_c                   9.0663(5)
_cell_volume                     2045.0(2)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.338
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             880
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3604
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0857
_cod_data_source_file            ncomms1619-2017-7.cif
_cod_data_source_block           8
_cod_depositor_comments
;
   Crystal size    0.47 x 0.41 x 0.19 mm  
   Theta range for data collection   2.18 to 25.01 deg.  
   Limiting indices   -12<=h<=12, -28<=k<=28, -10<=l<=10  
   Reflections collected / unique    23441 / 3604 [R(int) = 0.0447]  
   Completeness to theta = 25.01    100.0 %  
   Absorption correction    Semi-empirical from equivalents  
   Max. and min. transmission     0.9385 and 0.8573  
   Refinement method    Full-matrix least-squares on F2   
   Largest diff. peak and hole   0.256 and -0.208 e.A-3  
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1548404
Regioselective synthesis of C3 alkylated and arylated benzothiophenes
Harry J. Shrives; Jose A. Fernandez-Salas; Christin Hedtke; Alexander P. Pulis; David J. Procter; Nature Communications 8 (2017) 14801–; doi:10.1038/ncomms14801

data_1548405
_publ_section_title
;
 Regioselective synthesis of C3 alkylated and arylated benzothiophenes
;
_journal_name_full               'Nature Communications'
_journal_page_first              14801
_journal_paper_doi               10.1038/ncomms14801
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C14 H9 Br O S'
_chemical_formula_weight         305.18
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.
_cell_angle_beta                 91.680(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   5.9996(3)
_cell_length_b                   4.9812(3)
_cell_length_c                   18.7925(10)
_cell_volume                     561.38(5)
_diffrn_ambient_temperature      150
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    6.533
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_F_000             304
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1605
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1114
_cod_data_source_file            ncomms14801.cif
_cod_data_source_block           s4511ma
_cod_depositor_comments
;
  Crystal size  0.190 x 0.150 x 0.030 mm  
  Theta range for data collection   2.352 to 71.995 deg.  
  Limiting indices    -7<=h<=7, -6<=k<=4, -23<=l<=23   
  Reflections collected / unique    3042 / 1605 [R(int) = 0.0529]  
  Completeness to theta = 67.679    97.8 %  
  Absorption correction     Semi-empirical from equivalents  
  Max. and min. transmission  0.828 and 0.586829  
  Refinement method   Full-matrix least-squares on F^2  
  Data / restraints / parameters    1605 / 1 / 154  
  Absolute structure parameter  0.03(4)  
  Extinction coefficient    n/a  
  Largest diff. peak and hole   1.800 and -0.524 e.A^-3  
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1548405
Oxidative 1,2-carboamination of alkenes with alkyl nitriles and amines toward gamma-amino alkyl nitriles
Yan-Yun Liu; Xu-Heng Yang; Ren-Jie Song; Shenglian Luo; Jin-Heng Li; Nature Communications 8 (2017) 14720–; doi:10.1038/ncomms14720

data_1548406
_publ_section_title
;
 Oxidative 1,2-carboamination of alkenes with alkyl nitriles and amines
 toward gamma-amino alkyl nitriles
;
_journal_name_full               'Nature Communications'
_journal_page_first              14720
_journal_paper_doi               10.1038/ncomms14720
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C25 H26 N2 O'
_chemical_formula_weight         370.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 90.873(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.0485(8)
_cell_length_b                   10.3008(11)
_cell_length_c                   24.936(2)
_cell_volume                     2067.1(3)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.073
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_F_000             792
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4672
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1345
_cod_data_source_file            ncomms14720.cif
_cod_data_source_block           4
_cod_depositor_comments
;
Crystal size     0.23 x 0.20 x 0.20 mm^3 
Theta range for data collection   1.63 to 27.42 deg.  
Limiting indices  -10<=h<=10,-13<=k<=13,-32<=l<=24  
Reflections collected / unique    12245/4672 [R(int) = 0.0321]  
Completeness to theta = 27.42     99.0 %  
Absorption correction     Semi-empirical from equivalents  
Max. and min. transmission  0.9856 and 0.9835  
Refinement method  Full-matrix least-squares on F^2   
Largest diff. peak and hole  0.147 and -0.181 e.A-3
;
_cod_original_cell_volume        2067.1(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1548406