A novel three-dimensional copper(I) cyanide coordination polymer constructed from various bridging ligands: synthesis, crystal structure and characterization
Qin, Ying-Lian; Sun, Hong; Jing, Yan; Jiang, Xiu-Ping; Wang, Gao-Feng; Qin, Jian-Fang; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619014025

data_2021797
_publ_section_title
;
 A novel three-dimensional copper(I) cyanide coordination polymer
 constructed from various bridging ligands: synthesis, crystal structure
 and characterization
;
_journal_coeditor_code           YO3064
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619014025
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cu2 (C N)2 (C6 H6 N4)]'
_chemical_formula_moiety         'C8 H6 Cu2 N6'
_chemical_formula_sum            'C8 H6 Cu2 N6'
_chemical_formula_weight         313.28
_chemical_name_systematic
Poly[(\m~2~-2,2'-biimidazole-\k^2^<i>N</i>^3^:<i>N</i>^3'^)(\m~4~-cyanido-\k^4^<i>C</i>:<i>C</i>:<i>N</i>:<i>N</i>)(\m~2~-cyanido-\k^2^<i>C</i>:<i>N</i>)dicopper(I)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 114.21(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.687(4)
_cell_length_b                   4.5071(8)
_cell_length_c                   13.933(3)
_cell_measurement_reflns_used    1115
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.5
_cell_volume                     955.7(4)
_computing_cell_refinement
;
SMART (Bruker, 2003)
;
_computing_data_collection
;
SMART (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2001)
;
_computing_publication_material
;
SHELXL (Sheldrick, 2008) and publCIF (Westrip,2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1719
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.363
_diffrn_reflns_theta_min         2.677
_exptl_absorpt_coefficient_mu    4.425
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.5
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.615
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0567
_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^)+(0.0579P)^2^+9.5332P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1636
_reflns_number_gt                801
_reflns_number_total             980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yo3064sup1.cif
_cod_data_source_block           I
_cod_database_code               2021797
_shelx_estimated_absorpt_t_min   0.503
_shelx_estimated_absorpt_t_max   0.747
_shelx_hkl_checksum              60169
_shelx_res_checksum              41279
_shelxl_version_number           20.13
_cod_database_fobs_code 2021797