Syntheses, structures, luminescent and photocatalytic properties of various polymers based on a “V”-shaped dicarboxylic acid
Meng, Xiang-min; Zhang, Xia; Qi, Peng-fei; Zong, Zi-ao; Jin, Fan; Fan, Yu-hua; RSC Advances 7 (2017) 4855–; doi:10.1039/C6RA27509E

data_7236288
_publ_section_title
;
 Syntheses, structures, luminescent and photocatalytic properties of
 various polymers based on a &#x201C;V&#x201D;-shaped dicarboxylic acid
;
_journal_issue                   9
_journal_name_full               'RSC Advances'
_journal_page_first              4855
_journal_paper_doi               10.1039/C6RA27509E
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C35 H24 Cd N6 O4'
_chemical_formula_weight         705.00
_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_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
_audit_update_record
;
2015-05-25 deposited with the CCDC.
2017-01-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.982(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3405(15)
_cell_length_b                   13.6821(11)
_cell_length_c                   25.213(2)
_cell_measurement_reflns_used    4699
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.069
_cell_measurement_theta_min      2.274
_cell_volume                     5621.8(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0634
_diffrn_reflns_av_sigmaI/netI    0.1008
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27885
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  0.8681
_exptl_absorpt_correction_T_min  0.8382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    0.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.35
_platon_squeeze_details
;
;
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0550
_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^)+(0.0484P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                4924
_reflns_number_total             9891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra27509e2.cif
_cod_data_source_block           150509e
_cod_depositor_comments
;
The following automatic conversions were performed:

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 
;
_cod_original_cell_volume        5621.9(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7236288