Crystal structure of μ~6~-chlorido-nonakis(μ-4-chloropyrazolato)bis-μ~3~-methoxo-hexacopper(II)
Shi, Kaige; Mathivathanan, Logesh; Raptis, Raphael G.; Acta Crystallographica Section E 73 (2017) 266–269; doi:10.1107/S2056989017001189

data_2242063
_publ_section_title
;
 Crystal structure of
 \m~6~-chlorido-nonakis(\m-4-chloropyrazolato)bis-\m~3~-methoxo-hexacopper(II)
;
_journal_coeditor_code           WM5353
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              266
_journal_page_last               269
_journal_paper_doi               10.1107/S2056989017001189
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cu6 (C3 H2 Cl1 N2)9 (C H3 O)2 Cl]'
_chemical_formula_moiety         'C29 H24 Cl10 Cu6 N18 O2'
_chemical_formula_sum            'C29 H24 Cl10 Cu6 N18 O2'
_chemical_formula_weight         1392.40
_chemical_name_systematic
;
\m~6~-Chlorido-nonakis(\m-4-chloropyrazolato)bis-\m~3~-methoxo-hexacopper(II)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
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_cell_length_b                   18.474(4)
_cell_length_c                   14.606(3)
_cell_measurement_reflns_used    9133
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.58
_cell_measurement_theta_min      3.03
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_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and Mercury (Macrae et al,
2008)
;
_computing_publication_material
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
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SHELXL2016 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            63202
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.637
_diffrn_reflns_theta_min         2.884
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.456
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_description       cuboctahedron
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.746
_refine_diff_density_min         -1.587
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+10.4940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                4647
_reflns_number_total             5726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5353sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4470.1(15)
_cod_database_code               2242063
_shelx_hkl_checksum              76972
_shelx_res_checksum              78899
_cod_database_fobs_code 2242063