Crystal structure of tetrakis(μ2-acetato-κ2 O:O′)-bis[μ3-4-chloro-2,6-bis((methylimino)methyl)phenolato-κ2 N,O:O,N′]-(μ4-oxido)tetracopper(II), C28H32Cl2Cu4N4O11
Ma, Ling; An, Daoli; Lu, Liping; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 221–223; doi:10.1515/ncrs-2016-0213

data_8106489
_publ_section_title
;
 Crystal structure of tetrakis(\m2-acetato-\k2
 O:O&#x2032;)-bis[\m3-4-chloro-2,6-bis((methylimino)methyl)phenolato-\k2
 N,O:O,N&#x2032;]-(\m4-oxido)tetracopper(II), C28H32Cl2Cu4N4O11
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              221
_journal_page_last               223
_journal_paper_doi               10.1515/ncrs-2016-0213
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C28 H32 Cl2 Cu4 N4 O11'
_chemical_formula_sum            'C28 H32 Cl2 Cu4 N4 O11'
_chemical_formula_weight         925.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.796(5)
_cell_angle_beta                 93.548(5)
_cell_angle_gamma                91.917(5)
_cell_formula_units_Z            2
_cell_length_a                   9.115(3)
_cell_length_b                   12.769(4)
_cell_length_c                   14.870(5)
_cell_measurement_reflns_used    5812
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      3.26
_cell_volume                     1722.4(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18214
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.599
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.654
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Bruker, 2000)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         6058
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+0.9129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                5150
_reflns_number_total             6058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0213_suppl.cif
_cod_data_source_block           ML-ZL20-2
_cod_original_cell_volume        1722.2(10)
_cod_database_code               8106489