Hexa-μ-chloro-μ~4~-oxo-tetrakis{[5-(2,4,6-trimethylphenyl)pyrazole-κ<i>N</i>^2^]copper(II)}
Liu, Xiao-Ming; Kilner, Colin A.; Halcrow, Malcolm A.; Acta Crystallographica Section C 59 (2003) m100–m102; doi:10.1107/S0108270103002853

data_2013118
_publ_section_title
Hexa-\m-chloro-\m~4~-oxo-tetrakis{[5-(2,4,6-trimethylphenyl)pyrazole-\k<i>N</i>^2^]copper(II)}
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m100
_journal_page_last               m102
_journal_paper_doi               10.1107/S0108270103002853
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu4 Cl6 O (C12 H14 N2)4]'
_chemical_formula_moiety         'C48 H56 Cl6 Cu4 N8 O'
_chemical_formula_sum            'C48 H56 Cl6 Cu4 N8 O'
_chemical_formula_weight         1227.87
_chemical_name_systematic
;
Hexa-\m-chloro-\m~4~-oxo-tetrakis{[5-(2,4,6-trimethylphenyl)pyrazole-
\kN^2^]copper(II)}
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 96.4448(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.6279(2)
_cell_length_b                   11.82660(10)
_cell_length_c                   20.8023(3)
_cell_measurement_reflns_used    45511
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.58
_cell_volume                     5287.28(10)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'please specify type of'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45511
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    1.934
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.81
_refine_ls_extinction_coef       0.00148(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.055P)^2^+4.466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.094
_refine_ls_wR_factor_ref         0.102
_reflns_number_gt                5044
_reflns_number_total             6034
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1524.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2013118
_cod_database_fobs_code          2013118