Significant enhancement of cathode-ray scintillation for a conductive Bi-SMOF via in situ partial rare earth ion replacement
Lu, Jian; Zhao, Xiu-Hui; Bai, Bing; Zheng, Fa-Kun; Guo, Guo-Cong; Journal of Materials Chemistry C 7 (2019) 11099–; doi:10.1039/C9TC03858B

data_7237957
_publ_section_title
;
 Significant enhancement of cathode-ray scintillation for a conductive
 Bi-SMOF via in situ partial rare earth ion replacement
;
_journal_issue                   36
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11099
_journal_paper_doi               10.1039/C9TC03858B
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C26.98 H18.13 Bi N O9, C3 H7 N O, C2 H8 N'
_chemical_formula_sum            'C31.99 H33.12 Bi N3 O10'
_chemical_formula_weight         828.54
_chemical_melting_point          ?
_chemical_name_common            '[(Hdma)Bi(1,4-ndc)2DMF]n,nDMF'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc21j2pc
_audit_creation_date             2018-12-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-06 deposited with the CCDC.	2019-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.824(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5720(3)
_cell_length_b                   14.5866(3)
_cell_length_c                   20.1757(5)
_cell_measurement_reflns_used    19339
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6410
_cell_measurement_theta_min      4.0590
_cell_volume                     3355.64(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -85.00  93.00   0.50    1.72    --    3.70  45.00   0.00  356
  2  \w    -17.00  22.00   0.50    1.72    --    3.70  45.00  30.00   78
  3  \w    -84.00   1.00   0.50    1.72    --    3.70  45.00 150.00  170
  4  \w    -48.00 -23.00   0.50    1.72    --   -4.20  45.00   0.00   50
  5  \w    -10.00  78.00   0.50    1.72    --   -4.20  45.00  60.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0429969000
_diffrn_orient_matrix_UB_12      -0.0346740000
_diffrn_orient_matrix_UB_13      -0.0081287000
_diffrn_orient_matrix_UB_21      -0.0448741000
_diffrn_orient_matrix_UB_22      0.0335504000
_diffrn_orient_matrix_UB_23      -0.0022229000
_diffrn_orient_matrix_UB_31      0.0020387000
_diffrn_orient_matrix_UB_32      0.0060430000
_diffrn_orient_matrix_UB_33      -0.0346852000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45802
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         3.735
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.313
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.23b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       block
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0174P)^2^+3.4976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6611
_reflns_number_total             7613
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc03858b2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7237957
_shelx_shelxl_version_number     2017/1
_exptl_absorpt_special_details
;
CrysAlisPro 1.171.39.23b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(N1A)
Uanis(C26) = Uanis(C26A)
Uanis(C27) = Uanis(C27A)
3. Others
 Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
 Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(N1A)=Sof(C26A)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=1-FVAR(2)
 Sof(N1)=FVAR(2)
 Sof(C27)=Sof(C26)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B)
4.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C19(H19), C10(H10), C16(H16), C22(H22), C7(H7), C23(H23), C4(H4),
 C17(H17), C6(H6), C5(H5), C18(H18), C28(H28)
4.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C31(H31A,H31B,
 H31C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C27A(H27D,H27E,H27F),
 C26A(H26D,H26E,H26F)
;
_shelx_res_checksum              65774
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.339
_oxdiff_exptl_absorpt_empirical_full_min 0.734