Selective anionic dye adsorption, topology and luminescence study of structurally diverse cadmium(ii) coordination polymers
Gaur, Ruchi; Inorganic Chemistry Frontiers 6 (2019) 278–; doi:10.1039/C8QI01039K

data_4349925
_publ_section_title
;
 Selective anionic dye adsorption, topology and luminescence study of
 structurally diverse cadmium(ii) coordination polymers
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              278
_journal_paper_doi               10.1039/C8QI01039K
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C26 H38 Cd2 N4 O15'
_chemical_formula_weight         871.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-11-22 deposited with the CCDC.
2018-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_formula_units_Z            8
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_cell_length_c                   18.0067(9)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.62
_cell_volume                     6501.9(6)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  '\f and \w scans'
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_diffrn_reflns_av_R_equivalents  0.0253
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_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         28.349
_diffrn_reflns_theta_min         2.046
_diffrn_source                   'Bruker APEX-II CCD'
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_description       block
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
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_refine_diff_density_max         3.720
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+84.9970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1080
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7609
_reflns_number_total             8110
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qi01039k2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'None' was changed
to 'none' 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_sg_symbol_H-M      'C 2/c'
_cod_database_code               4349925
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              80689
_shelx_hkl_checksum              89333