Hexa-μ~2~-chlorido-μ~4~-oxido-tetrakis[(morpholine-κ<i>N</i>)copper(II)] methanol disolvate
Gubina, Kateryna; Ovchynnikov, Vladimir; Amirkhanov, Vladimir; Acta Crystallographica Section E 70 (2014) m276–m277; doi:10.1107/S160053681401407X

data_2239677
_publ_section_title
;
 Hexa-\m~2~-chlorido-\m~4~-oxido-tetrakis[(morpholine-\k<i>N</i>)copper(II)]
 methanol disolvate
;
_journal_coeditor_code           HB7241
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m276
_journal_page_last               m277
_journal_paper_doi               10.1107/S160053681401407X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu4 Cl6 O (C4 H9 N O)4], 2C H4 O'
_chemical_formula_moiety         'C16 H36 Cl6 Cu4 N4 O5, 2(C H4 O)'
_chemical_formula_sum            'C18 H44 Cl6 Cu4 N4 O7'
_chemical_formula_weight         895.43
_chemical_name_systematic
;
Hexa-\m~2~-chlorido-\m~4~-oxido-tetrakis[(morpholine-\k<i>N</i>)copper(II)]
methanol disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.149(2)
_cell_length_b                   15.753(3)
_cell_length_c                   18.905(4)
_cell_measurement_reflns_used    23105
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.37
_cell_volume                     3317.1(11)
_computing_cell_refinement
;
<i>KM-4-CCD Software</i> (UNILIC & Kuma Diffraction, 2000)
;
_computing_data_collection
;
<i>KM-4-CCD Software</i> (UNILIC & Kuma Diffraction, 2000)
;
_computing_data_reduction
;
<i>KM-4-CCD Software</i> (UNILIC & Kuma Diffraction, 2000)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Kuma/Oxford Instruments KM4'
_diffrn_measurement_method       \w
_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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18695
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.37
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  20
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    3.054
_exptl_absorpt_correction_T_max  0.5802
_exptl_absorpt_correction_T_min  0.5156
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; UNILIC & Kuma Diffraction, 2000)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.548
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5761
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0306P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                4330
_reflns_number_total             5761
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7241sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2239677
_cod_database_fobs_code          2239677