Synthesis, X-ray crystallography, thermogravimetric analysis and spectroscopic characterization of isostructural one-dimensional coordination polymers as sorbents for some anions
Ghanbari, Bahram; Shahhoseini, Leila; Owczarzak, Agata; Kubicki, Maciej; Kia, Reza; Raithby, Paul R.; CrystEngComm 20 (2018) 1783–; doi:10.1039/C7CE02017A

data_7230127
_publ_section_title
;
 Synthesis, X-ray crystallography, thermogravimetric analysis and
 spectroscopic characterization of isostructural one-dimensional
 coordination polymers as sorbents for some anions
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              1783
_journal_paper_doi               10.1039/C7CE02017A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C62 H68 Cd Cl2 N8 O4'
_chemical_formula_sum            'C62 H68 Cd Cl2 N8 O4'
_chemical_formula_weight         1172.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2017-10-17 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.2460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.57170(10)
_cell_length_b                   23.4186(3)
_cell_length_c                   13.6664(2)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.9320
_cell_measurement_theta_min      3.7720
_cell_volume                     2742.71(6)
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_computing_data_collection       'CrysAlisPro 1.171.38.43'
_computing_data_reduction        'CrysAlisPro 1.171.38.43'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
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_computing_structure_solution    OLEX2
_diffrn_ambient_temperature      150(2)
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_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11566
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.352
_diffrn_reflns_theta_min         3.745
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.536
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0266P)^2^+0.8649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0666
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4971
_reflns_number_total             5415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce02017a2.cif
_cod_data_source_block           cd
_cod_depositor_comments
'Adding full bibliography for 7230123--7230129.cif.'
_cod_database_code               7230127
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.612
_shelx_estimated_absorpt_t_max   0.713