Versatile coordination architectures of products generated by the in situ reaction of a doubly bis(2-pyridyl)pyrazolate bridged dinuclear copper(ii) complex with tetracyanoethylene
Ishikawa, Ryuta; Ueno, Shunya; Hamatake, Yumi; Horii, Yoji; Miyazaki, Yuji; Nakano, Motohiro; Noda, Takeshi; Uematsu, Mikoto; Kawata, Satoshi; CrystEngComm 21 (2019) 1886–; doi:10.1039/C9CE00036D

data_7232348
_publ_section_title
;
 Versatile coordination architectures of products generated by the in situ
 reaction of a doubly bis(2-pyridyl)pyrazolate bridged dinuclear
 copper(ii) complex with tetracyanoethylene
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1886
_journal_paper_doi               10.1039/C9CE00036D
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C38 H28 Cu2 N12 O4'
_chemical_formula_sum            'C38 H28 Cu2 N12 O4'
_chemical_formula_weight         843.81
_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     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-12-22 deposited with the CCDC.    2019-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                108.3940(19)
_cell_angle_beta                 95.407(2)
_cell_angle_gamma                108.6530(14)
_cell_formula_units_Z            1
_cell_length_a                   8.1083(5)
_cell_length_b                   10.3884(6)
_cell_length_c                   11.9430(8)
_cell_measurement_reflns_used    7270
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.23
_cell_volume                     882.88(10)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0270
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8849
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             430.00
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Liquid-liquid slow diffusion technique'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4047
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0278P)^2^+0.8604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                3372
_reflns_number_total             4047
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9ce00036d2.cif
_cod_data_source_block           Cu2_bpypz2_DCNE2
_cod_depositor_comments
'Adding full bibliography for 7232348--7232350.cif.'
_cod_original_cell_volume        882.89(9)
_cod_database_code               7232348