The bimolecular structure of aquahexa-μ-chlorido-μ~4~-oxido-tris(tetrahydrofuran-κ<i>O</i>)tetracopper(II)‒hexa-μ-chlorido-μ~4~-oxido-tetrakis(tetrahydrofuran-κ<i>O</i>)tetracopper(II)‒tetrahydrofuran (2/1/4)
Wheeler, Kraig A.; Helgren, Travis R.; Clayton, Jr, Thomas W.; Acta Crystallographica Section C 70 (2014) 306–311; doi:10.1107/S205322961400374X

data_2019490
_publ_section_title
;
 The bimolecular structure of
 aquahexa-\m-chlorido-\m~4~-oxido-tris(tetrahydrofuran-\k<i>O</i>)tetracopper(II)--hexa-\m-chlorido-\m~4~-oxido-tetrakis(tetrahydrofuran-\k<i>O</i>)tetracopper(II)--tetrahydrofuran
 (2/1/4)
;
_journal_coeditor_code           YF3054
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              306
_journal_page_last               311
_journal_paper_doi               10.1107/S205322961400374X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Cu4 Cl6 O (C4 H8 O)4] [Cu4 Cl6 O (C4 H8 O)3 (H2 O)]2 , 4C4 H8 O'
_chemical_formula_moiety
'C16 H32 Cl6 Cu4 O5, 2(C12 H26 Cl6 Cu4 O5), 4(C4 H8 O)'
_chemical_formula_sum            'C56 H116 Cl18 Cu12 O19'
_chemical_formula_weight         2494.19
_chemical_name_systematic
'Aquahexa-\m-chlorido-\m~4~-oxido-tris(tetrahydrofuran-\k<i>O</i>)tetracopper(II)--hexa-\m-chlorido-\m~4~-oxido-tetrakis(tetrahydrofuran-\k<i>O</i>)tetracopper(II)--tetrahydrofuran (2/1/4)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.9870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   27.9242(4)
_cell_length_b                   31.1922(5)
_cell_length_c                   32.2596(5)
_cell_measurement_reflns_used    8028
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.181
_cell_measurement_theta_min      2.645
_cell_volume                     27379.9(7)
_computing_cell_refinement       'APEX2 (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction
;
SAINT (Bruker, 2010) and XPREP (Bruker, 2010)
;
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1193
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            386670
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.042
_diffrn_reflns_theta_min         1.995
_exptl_absorpt_coefficient_mu    8.277
_exptl_absorpt_correction_T_max  0.4798
_exptl_absorpt_correction_T_min  0.1149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2010)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent prism'
_exptl_crystal_F_000             15096
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.528
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2920
_refine_ls_number_reflns         49695
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0250P)^2^+42.3423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                33378
_reflns_number_total             49696
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yf3054sup1.cif
_cod_data_source_block           I
_cod_database_code               2019490
_cod_database_fobs_code          2019490
_shelx_hkl_checksum              150
_shelx_res_checksum              28226
_shelxl_version_number           .2013