Supramolecular self-assembled coordination architecture composed of a doubly bis(2-pyridyl)pyrazolate bridged dinuclear CuII complex and 7,7′,8,8′,-tetracyano-p-quinodimethanide radicals
Ishikawa, Ryuta; Ueno, Shunya; Iguchi, Hiroaki; Breedlove, Brian K.; Yamashita, Masahiro; Kawata, Satoshi; CrystEngComm 22 (2020) 159–163; doi:10.1039/C9CE01580A

data_7234893
_publ_section_title
;
 Supramolecular self-assembled coordination architecture composed of a
 doubly bis(2-pyridyl)pyrazolate bridged dinuclear CuII complex and
 7,7&#x2032;,8,8&#x2032;,-tetracyano-p-quinodimethanide radicals
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              159
_journal_page_last               163
_journal_paper_doi               10.1039/C9CE01580A
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C76 H44 Cu4 N24, 2(C12 H4 N4)'
_chemical_formula_sum            'C100 H52 Cu4 N32'
_chemical_formula_weight         1955.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-10-10 deposited with the CCDC.    2019-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.326(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   14.2340(13)
_cell_length_b                   19.8446(19)
_cell_length_c                   15.4520(16)
_cell_measurement_reflns_used    15493
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.08
_cell_volume                     4188.7(7)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.2'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27733
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.079
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1984.00
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'liquid-liquid slow diffusion'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     613
_refine_ls_number_reflns         7302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0732P)^2^+1.1155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1321
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5354
_reflns_number_total             7302
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9ce01580a2.cif
_cod_data_source_block           Cu4bpypz4TCNQ4
_cod_depositor_comments
;Adding full bibliography for 7234893.cif.

 Adding full bibliography for 7234893.cif.
;
_cod_database_code               7234893
_shelx_res_checksum              38939