LMucko/crystallography-open-database huggingface dataset:
Tandem phospha-Friedel-Crafts reaction toward curved π-conjugated frameworks with a phosphorus ring junction.
Hatakeyama, Takuji; Hashimoto, Sigma; Nakamura, Masaharu; Organic letters 13 (2011) 2130–2133; doi:10.1021/ol200571s

data_1502139
_publ_section_title
;
 Tandem phospha-Friedel-Crafts reaction toward curved \p-conjugated
 frameworks with a phosphorus ring junction.
;
_journal_issue                   8
_journal_name_full               'Organic letters'
_journal_page_first              2130
_journal_page_last               2133
_journal_paper_doi               10.1021/ol200571s
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C28 H19 P '
_chemical_formula_sum            'C28 H19 P'
_chemical_formula_weight         386.42
_chemical_name_common
6,10-dimethyl-15b-phosphanaphtho[1,8-ab]perylene
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.3494(87)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8709(17)
_cell_length_b                   18.0107(17)
_cell_length_c                   9.9332(15)
_cell_measurement_temperature    80.0
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      1.51
_cell_volume                     1886.4(5)
_diffrn_ambient_temperature      80.0
_diffrn_measured_fraction_theta_full none
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.30000
_exptl_crystal_colour            yellow
_exptl_crystal_description       powder
_pd_phase_name
;
;
_cod_data_source_file            ol200571s_si_006.cif
_cod_data_source_block           Me-P-NapPery
_cod_original_sg_symbol_H-M      'P 21/a  '
_cod_original_formula_sum        'C28 H19 P '
_cod_database_code               1502139
_refine_re_factor                0.0559
_refine_rp_factor                0.0571
_refine_wrp_factor               0.0720
_refine_goodness_of_fit          1.287
Photoluminescence and Crystal Structures of Chiro-Optical 1,1′-Bi-2-naphthol Crystals and Their Inclusion Compounds with Dimethyl Sulfoxide
Lee, Tu; Peng, Jen Fan; Crystal Growth & Design 10 (2010) 3547–; doi:10.1021/cg1004648

data_4501768
_publ_section_title
;
 Photoluminescence and Crystal Structures of Chiro-Optical
 1,1&#x2032;-Bi-2-naphthol Crystals and Their Inclusion Compounds with
 Dimethyl Sulfoxide
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3547
_journal_paper_doi               10.1021/cg1004648
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C12 H13 O2 S'
_chemical_formula_weight         221.280
_space_group_IT_number           92
_symmetry_Int_Tables_number      92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_audit_creation_date             2010-04-06
_audit_creation_method           SHELXL-97
_audit_update_record             2010-04-06
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   8.7337(3)
_cell_length_b                   8.7337(3)
_cell_length_c                   30.2147(12)
_cell_volume                     2304.70(14)
_refine_ls_R_factor_all          0.136
_cod_data_source_file            cg1004648_si_002.cif
_cod_data_source_block           090903_0m2
_cod_original_cell_volume        2304.7(1)
_cod_original_sg_symbol_Hall     P_4abw_2nw
_cod_database_code               4501768
Photoluminescence and Crystal Structures of Chiro-Optical 1,1′-Bi-2-naphthol Crystals and Their Inclusion Compounds with Dimethyl Sulfoxide
Lee, Tu; Peng, Jen Fan; Crystal Growth & Design 10 (2010) 3547–; doi:10.1021/cg1004648

data_4501769
_publ_section_title
;
 Photoluminescence and Crystal Structures of Chiro-Optical
 1,1&#x2032;-Bi-2-naphthol Crystals and Their Inclusion Compounds with
 Dimethyl Sulfoxide
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3547
_journal_paper_doi               10.1021/cg1004648
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C20 H14 O2'
_chemical_formula_weight         286.310
_space_group_IT_number           144
_symmetry_Int_Tables_number      144
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_audit_creation_date             2010-03-29
_audit_creation_method           SHELXL-97
_audit_update_record             2010-03-29
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            3
_cell_length_a                   10.8108(4)
_cell_length_b                   10.8108(4)
_cell_length_c                   10.8845(4)
_cell_volume                     1101.68(7)
_refine_ls_R_factor_all          0.046
_cod_data_source_file            cg1004648_si_003.cif
_cod_data_source_block           08oc56_p31
_cod_original_cell_volume        1101.7(1)
_cod_original_sg_symbol_Hall     P_31
_cod_database_code               4501769
Photoluminescence and Crystal Structures of Chiro-Optical 1,1′-Bi-2-naphthol Crystals and Their Inclusion Compounds with Dimethyl Sulfoxide
Lee, Tu; Peng, Jen Fan; Crystal Growth & Design 10 (2010) 3547–; doi:10.1021/cg1004648

data_4501771
_publ_section_title
;
 Photoluminescence and Crystal Structures of Chiro-Optical
 1,1&#x2032;-Bi-2-naphthol Crystals and Their Inclusion Compounds with
 Dimethyl Sulfoxide
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3547
_journal_paper_doi               10.1021/cg1004648
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C20 H14 O2'
_chemical_formula_weight         286.310
_space_group_IT_number           45
_symmetry_Int_Tables_number      45
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_audit_creation_date             2009-11-23
_audit_creation_method           SHELXL-97
_audit_update_record             2009-11-23
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   15.7042(8)
_cell_length_b                   21.6248(13)
_cell_length_c                   8.6312(6)
_cell_volume                     2931.2(3)
_refine_ls_R_factor_all          0.052
_cod_data_source_file            cg1004648_si_005.cif
_cod_data_source_block           08nv32
_cod_original_sg_symbol_Hall     I_2_-2c
_cod_database_code               4501771
Photoluminescence and Crystal Structures of Chiro-Optical 1,1′-Bi-2-naphthol Crystals and Their Inclusion Compounds with Dimethyl Sulfoxide
Lee, Tu; Peng, Jen Fan; Crystal Growth & Design 10 (2010) 3547–; doi:10.1021/cg1004648

data_4501772
_publ_section_title
;
 Photoluminescence and Crystal Structures of Chiro-Optical
 1,1&#x2032;-Bi-2-naphthol Crystals and Their Inclusion Compounds with
 Dimethyl Sulfoxide
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3547
_journal_paper_doi               10.1021/cg1004648
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C24 H26 O4 S2'
_chemical_formula_weight         442.570
_space_group_IT_number           96
_symmetry_Int_Tables_number      96
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_audit_creation_date             2010-03-08
_audit_creation_method           SHELXL-97
_audit_update_record             2010-03-08
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   8.7358(2)
_cell_length_b                   8.7358(2)
_cell_length_c                   30.2334(7)
_cell_volume                     2307.24(9)
_refine_ls_R_factor_all          0.115
_cod_data_source_file            cg1004648_si_006.cif
_cod_data_source_block           091212_0m
_cod_original_cell_volume        2307.2(1)
_cod_original_sg_symbol_Hall     P_4nw_2abw
_cod_database_code               4501772
Solid Forms of Amlodipine Besylate: Physicochemical, Structural, and Thermodynamic Characterization
Koradia, Vishal; Lopez de Diego, Heidi; Frydenvang, Karla; Ringkjøbing-Elema, Michiel; Müllertz, Anette; Bond, Andrew D.; Rantanen, Jukka; Crystal Growth & Design 10 (2010) 5279–; doi:10.1021/cg101127z

data_4502145
_publ_section_title
;
 Solid Forms of Amlodipine Besylate: Physicochemical, Structural, and
 Thermodynamic Characterization
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5279
_journal_paper_doi               10.1021/cg101127z
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C20 H26 Cl N2 O5 +, C6 H5 S O3 -, H2 O'
_chemical_formula_sum            'C26 H33 Cl N2 O9 S'
_chemical_name_common            'Amlodipine besylate monohydrate'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 90.182(17)
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   17.689(2)
_cell_length_b                   17.533(7)
_cell_length_c                   36.843(11)
_cell_measurement_temperature    298
_cell_volume                     11426(6)
_cod_data_source_file            cg101127z_si_004.cif
_cod_data_source_block           monohydrate
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4502145
Stepwise Topotactic Transformations (1D to 3D) in Copper Carboxyphosphonate Materials: Structural Correlations
Demadis, Konstantinos D.; Papadaki, Maria; Aranda, Miguel A. G.; Cabeza, Aurelio; Olivera-Pastor, Pascual; Sanakis, Yiannis; Crystal Growth & Design 10 (2010) 357–; doi:10.1021/cg900943x

data_4502306
_publ_section_title
;
 Stepwise Topotactic Transformations (1D to 3D) in Copper
 Carboxyphosphonate Materials: Structural Correlations
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              357
_journal_paper_doi               10.1021/cg900943x
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C2 Cu O8 P'
_chemical_formula_weight         246.53
_chemical_name_systematic        ' ?'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.7008(5)
_cell_length_b                   9.9600(6)
_cell_length_c                   17.0108(9)
_cell_volume                     1474.16(15)
_pd_block_id
2009-06-04T19:13|CUHPAA_1D_2H2O_AT_phase1|A.Cabeza||
_pd_phase_name                   CuHPAA_2H2O
_cod_data_source_file            cg900943x_si_002.cif
_cod_data_source_block           CUHPAA_1D_2H2O_AT_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (28
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (21 time).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1474.14(18)
_cod_database_code               4502306
Stepwise Topotactic Transformations (1D to 3D) in Copper Carboxyphosphonate Materials: Structural Correlations
Demadis, Konstantinos D.; Papadaki, Maria; Aranda, Miguel A. G.; Cabeza, Aurelio; Olivera-Pastor, Pascual; Sanakis, Yiannis; Crystal Growth & Design 10 (2010) 357–; doi:10.1021/cg900943x

data_4502307
_publ_section_title
;
 Stepwise Topotactic Transformations (1D to 3D) in Copper
 Carboxyphosphonate Materials: Structural Correlations
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              357
_journal_paper_doi               10.1021/cg900943x
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C2 Cu O9 P'
_chemical_formula_weight         262.53
_chemical_name_systematic        ' ?'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.640(4)
_cell_length_b                   9.8981(30)
_cell_length_c                   19.073(13)
_cell_volume                     1631.1(14)
_pd_block_id
2009-06-04T19:13|CUHPAA_1D_2H2O_AT_phase2|A.Cabeza||
_pd_phase_name
'from D:/TRABAJO_LAB/HPAA/CuHPAA/Cu-HPAA-RGR209.CIF'
_cod_data_source_file            cg900943x_si_002.cif
_cod_data_source_block           CUHPAA_1D_2H2O_AT_phase_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (28
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (21 time).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1631.1(9)
_cod_database_code               4502307
Differences between Bond Lengths in Biogenic and Geological Calcite
Zolotoyabko, E.; Caspi, E. N.; Fieramosca, J. S.; Von Dreele, R. B.; Marin, F.; Mor, G.; Addadi, L.; Weiner, S.; Politi, Y.; Crystal Growth & Design 10 (2010) 1207–; doi:10.1021/cg901195t

data_4502440
_publ_section_title
;
 Differences between Bond Lengths in Biogenic and Geological Calcite
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1207
_journal_paper_doi               10.1021/cg901195t
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            V
_chemical_formula_weight         50.94
_chemical_name_systematic        ' ?'
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.0278(4)
_cell_length_b                   3.0278
_cell_length_c                   3.0278
_cell_volume                     27.758(4)
_pd_block_id                     2009-09-19T15:47|25855_phase1|El'ad_Caspi||
_pd_phase_name                   vanadium
_cod_data_source_file            cg901195t_si_002.cif
_cod_data_source_block           25855_phase_1
_cod_original_cell_volume        27.757(11)
_cod_original_sg_symbol_H-M      'I m 3 m'
_cod_database_code               4502440
Differences between Bond Lengths in Biogenic and Geological Calcite
Zolotoyabko, E.; Caspi, E. N.; Fieramosca, J. S.; Von Dreele, R. B.; Marin, F.; Mor, G.; Addadi, L.; Weiner, S.; Politi, Y.; Crystal Growth & Design 10 (2010) 1207–; doi:10.1021/cg901195t

data_4502441
_publ_section_title
;
 Differences between Bond Lengths in Biogenic and Geological Calcite
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1207
_journal_paper_doi               10.1021/cg901195t
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C Ca O3'
_chemical_formula_weight         100.09
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   4.987429(28)
_cell_length_b                   4.987429
_cell_length_c                   17.05058(14)
_cell_volume                     367.302(4)
_pd_block_id                     2009-09-19T15:47|25855_phase3|El'ad_Caspi||
_pd_phase_name                   Calcite
_cod_data_source_file            cg901195t_si_002.cif
_cod_data_source_block           25855_phase_3
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_database_code               4502441
Differences between Bond Lengths in Biogenic and Geological Calcite
Zolotoyabko, E.; Caspi, E. N.; Fieramosca, J. S.; Von Dreele, R. B.; Marin, F.; Mor, G.; Addadi, L.; Weiner, S.; Politi, Y.; Crystal Growth & Design 10 (2010) 1207–; doi:10.1021/cg901195t

data_4502442
_publ_section_title
;
 Differences between Bond Lengths in Biogenic and Geological Calcite
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1207
_journal_paper_doi               10.1021/cg901195t
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            V
_chemical_formula_weight         50.94
_chemical_name_systematic        ' ?'
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.0321(6)
_cell_length_b                   3.0321
_cell_length_c                   3.0321
_cell_volume                     27.876(6)
_pd_block_id                     2009-09-19T15:36|25812_phase1|El'ad_Caspi||
_pd_phase_name                   vanadium
_cod_data_source_file            cg901195t_si_006.cif
_cod_data_source_block           25812_phase_1
_cod_original_cell_volume        27.875(15)
_cod_original_sg_symbol_H-M      'I m 3 m'
_cod_database_code               4502442
Differences between Bond Lengths in Biogenic and Geological Calcite
Zolotoyabko, E.; Caspi, E. N.; Fieramosca, J. S.; Von Dreele, R. B.; Marin, F.; Mor, G.; Addadi, L.; Weiner, S.; Politi, Y.; Crystal Growth & Design 10 (2010) 1207–; doi:10.1021/cg901195t

data_4502443
_publ_section_title
;
 Differences between Bond Lengths in Biogenic and Geological Calcite
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1207
_journal_paper_doi               10.1021/cg901195t
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C Ca O3'
_chemical_formula_weight         100.09
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   4.97577(5)
_cell_length_b                   4.97577
_cell_length_c                   16.99207(24)
_cell_volume                     364.332(6)
_pd_block_id                     2009-09-19T15:36|25812_phase3|El'ad_Caspi||
_pd_phase_name                   Calcite
_cod_data_source_file            cg901195t_si_006.cif
_cod_data_source_block           25812_phase_3
_cod_original_cell_volume        364.333(6)
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_database_code               4502443
Correction to Crystal Structure of Sr0.4Ce0.4TiO3Ceramics
Ubic, Rick; Subodh, Ganesanpotti; Gout, Delphine; Sebastian, Mailadil T.; Proffen, Thomas; Chemistry of Materials 22 (2010) 2174–; doi:10.1021/cm100457f

data_4000873
_publ_section_title
;
 Correction to Crystal Structure of Sr0.4Ce0.4TiO3Ceramics
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2174
_journal_paper_doi               10.1021/cm100457f
_journal_volume                  22
_journal_year                    2010
_chemical_formula_sum            'Ce0.4 O3 Sr0.4 Ti'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 125.2219
_cell_angle_gamma                90
_cell_formula_units_Z            3
_cell_length_a                   9.5228
_cell_length_b                   5.4869
_cell_length_c                   5.4818
_cell_volume                     233.990
_cod_data_source_file            cm100457f_si_001.cif
_cod_data_source_block           (I)
_cod_original_cell_volume        233.993
_cod_original_formula_sum        'Ce0.4 O3 Sr0.4 Ti1'
_cod_database_code               4000873