A series of interdigitated Cd(ii) coordination polymers based on 4,6-dibenzoylisophthalic acid and flexible triazole ligands
Zhu, Xiaofei; Wang, Ning; Xie, Xiaoyan; Hou, Ruibin; Zhou, Defeng; Li, Yafeng; Hu, Jun; Li, Xinyuan; Liu, He; Nie, Wang; RSC Adv. 4 (2014) 15816–; doi:10.1039/C4RA00246F

data_7235461
_publ_section_title
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 A series of interdigitated Cd(ii) coordination polymers based on
 4,6-dibenzoylisophthalic acid and flexible triazole ligands
;
_journal_issue                   30
_journal_name_full               'RSC Adv.'
_journal_page_first              15816
_journal_paper_doi               10.1039/C4RA00246F
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C38 H32 Cd N4 O6'
_chemical_formula_sum            'C38 H32 Cd N4 O6'
_chemical_formula_weight         753.08
_chemical_melting_point          ?
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.816(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.430(5)
_cell_length_b                   20.209(8)
_cell_length_c                   16.880(7)
_cell_measurement_reflns_used    7371
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5243
_cell_measurement_theta_min      2.0155
_cell_volume                     3440(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26547
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2400
_exptl_crystal_size_min          0.2300
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7803
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+1.8678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                6532
_reflns_number_total             7803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra00246f2.cif
_cod_data_source_block           2
_cod_depositor_comments
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The following automatic conversions were performed:

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

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7235461