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_7230125
_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_sum            'C62 H68 Cl2 Cu N8 O4'
_chemical_formula_weight         1123.68
_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
;
2017-10-02 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.452(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_c                   13.3318(4)
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_cell_measurement_temperature    130(1)
_cell_measurement_theta_max      75.2000
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_cell_volume                     2658.15(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
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_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
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_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       '/w scan'
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_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
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_diffrn_reflns_theta_min         3.838
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_min  0.39957
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       prism
_exptl_crystal_F_000             1182
_exptl_crystal_size_max          0.12
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_refine_ls_extinction_method     none
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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^)+(0.0820P)^2^+1.2976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1517
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4457
_reflns_number_total             5491
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce02017a2.cif
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_cod_depositor_comments
'Adding full bibliography for 7230123--7230129.cif.'
_cod_database_code               7230125
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              32981