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_4349924
_publ_section_title
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 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            'C14 H32 Cd3 N4 O23'
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_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2018-11-22 deposited with the CCDC.
2018-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.842(6)
_cell_angle_beta                 100.808(7)
_cell_angle_gamma                97.102(6)
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_cell_length_b                   13.3852(10)
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_cell_measurement_theta_min      2.93
_cell_volume                     1483.8(2)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  '\f and \w scans'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
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_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_theta_max         29.084
_diffrn_reflns_theta_min         2.929
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.230
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.15
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_refine_diff_density_max         1.177
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+2.6018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1026
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5526
_reflns_number_total             6718
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qi01039k2.cif
_cod_data_source_block           shelx
_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 
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_cod_database_code               4349924
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              5258
_shelx_hkl_checksum              94636