Crystal structure of hexa-μ2-chlorido-μ4-oxido-tetrakis(1-vinyl-1H-imidazole-κN)tetracopper(II), C20H24Cu4Cl6N8O
Li, Ting; Xing, Zheng; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 363–365; doi:10.1515/ncrs-2018-0421

data_8105647
_publ_section_title
;
 Crystal structure of
 hexa-\m2-chlorido-\m4-oxido-tetrakis(1-vinyl-1H-imidazole-\kN)tetracopper(II),
 C20H24Cu4Cl6N8O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              363
_journal_page_last               365
_journal_paper_doi               10.1515/ncrs-2018-0421
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C20 H24 Cl6 Cu4 N8 O'
_chemical_formula_sum            'C20 H24 Cl6 Cu4 N8 O'
_chemical_formula_weight         859.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.159(7)
_cell_length_b                   14.299(8)
_cell_length_c                   19.186(11)
_cell_measurement_reflns_used    3201
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2.1
_cell_volume                     3336(3)
_computing_cell_refinement       'Bruker SMART [1]'
_computing_data_collection       'Bruker SMART [1]'
_computing_data_reduction        'Bruker SAINT [1]'
_computing_molecular_graphics    'Diamond 3.2i[5]'
_computing_publication_material  Olex2-2009[4]
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)[3]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)[2]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18666
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        0.985
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    3.025
_exptl_absorpt_correction_T_max  0.580
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   0.985
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5539
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      4.841
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0615
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4535
_reflns_number_total             5539
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0421_suppl.cif
_cod_data_source_block           11
_cod_database_code               8105647