A mixed-valence copper chloride coordination polymer composed of one-dimensional cationic and anionic substructures
Park, Hee Sun; Lee, Jae-Chang; Jung, Myung-Hwa; Lee, Yong-Min; Nam, Wonwoo; Hur, Nam Hwi; CrystEngComm  (2022) –; doi:10.1039/D2CE01370C

data_7245910
_publ_section_title
;
 A mixed-valence copper chloride coordination polymer composed of
 one-dimensional cationic and anionic substructures
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01370C
_journal_year                    2022
_chemical_formula_moiety         'C4 H12 Cl2 Cu N10, 2(Cl2 Cu)'
_chemical_formula_sum            'C4 H12 Cl6 Cu3 N10'
_chemical_formula_weight         603.56
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   direct
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2022-09-14T09:50:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2022-09-26 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                84.5650(10)
_cell_angle_beta                 84.9840(10)
_cell_angle_gamma                85.1940(10)
_cell_formula_units_Z            1
_cell_length_a                   3.71660(10)
_cell_length_b                   7.2862(3)
_cell_length_c                   15.1680(5)
_cell_measurement_reflns_used    7421
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.71
_cell_measurement_wavelength     0.71076
_cell_volume                     406.15(2)
_computing_cell_refinement       'SAINT V8.40B integration software'
_computing_data_collection       'Bruker APEX4 software'
_computing_data_reduction        'Bruker APEX4 software'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'PHOTON II CPAD detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      0.169738
_diffrn_orient_matrix_UB_12      -0.002251
_diffrn_orient_matrix_UB_13      -0.054872
_diffrn_orient_matrix_UB_21      -0.022842
_diffrn_orient_matrix_UB_22      0.138209
_diffrn_orient_matrix_UB_23      -0.007614
_diffrn_orient_matrix_UB_31      0.209874
_diffrn_orient_matrix_UB_32      0.003276
_diffrn_orient_matrix_UB_33      0.036678
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16905
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.435
_diffrn_reflns_theta_min         3.016
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    4.889
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             295
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.007
_refine_diff_density_max         1.135
_refine_diff_density_min         -1.848
_refine_diff_density_rms         0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+1.9265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0973
_reflns_Friedel_coverage         0
_reflns_number_gt                1871
_reflns_number_total             2036
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01370c2.cif
_cod_data_source_block           CuCl2Hdatrz
_cod_database_code               7245910
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              33311
_shelx_hkl_checksum              55877