Fine-tuning synthesis of a novel CuI/CuII mixed-valence coordination polymer
Lu, Kuang-Lieh; Sie, Shu-Ling; Kamal, Surabhi; Zong-Zhan, Lu; Wei, Ling-Fang; Luo, Tzuoo-Tsair; Liu, Yen-Hsiang; Chang, Chao-Wan; Chi, Kai-Ming; CrystEngComm  (2023) –; doi:10.1039/D3CE01001E

data_7247668
_publ_section_title
;
 Fine-tuning synthesis of a novel CuI/CuII mixed-valence coordination
 polymer
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D3CE01001E
_journal_year                    2023
_chemical_formula_moiety         'C6 H4 Cl Cu2 N5'
_chemical_formula_sum            'C6 H4 Cl Cu2 N5'
_chemical_formula_weight         308.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difma;
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-21 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.953(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.689(5)
_cell_length_b                   3.6236(9)
_cell_length_c                   11.631(3)
_cell_measurement_reflns_used    2199
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.59
_cell_measurement_theta_min      2.05
_cell_volume                     808.7(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 19)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       'phi & omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1437
_diffrn_reflns_point_group_measured_fraction_full 0.838
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.069
_diffrn_reflns_theta_max         25.069
_diffrn_reflns_theta_min         2.123
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.543
_exptl_absorpt_correction_T_max  0.8087
_exptl_absorpt_correction_T_min  0.3752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.535
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.312
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1200
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0805P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.1018
_reflns_Friedel_coverage         0.712
_reflns_Friedel_fraction_full    0.699
_reflns_Friedel_fraction_max     0.698
_reflns_number_gt                1156
_reflns_number_total             1200
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01001e2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        808.7(3)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7247668
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.375
_shelx_estimated_absorpt_t_max   0.809
_shelx_res_checksum              65718