Crystal structure of tetrakis(μ~3~-2-{[1,1-bis(hydroxymethyl)-2-oxidoethyl]iminomethyl}phenolato)tetracopper(II) ethanol monosolvate 2.5-hydrate
Wang, Weilun; Ran, Jingwen; Acta Crystallographica Section E 71 (2015) m116–m117; doi:10.1107/S2056989015007513

data_2240670
_publ_section_title
;
 Crystal structure of
 tetrakis(\m~3~-2-{[1,1-bis(hydroxymethyl)-2-oxidoethyl]iminomethyl}phenolato)tetracopper(II)
 ethanol monosolvate 2.5-hydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m116
_journal_page_last               m117
_journal_paper_doi               10.1107/S2056989015007513
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu4 (C11 H13 N1 O4)4], C2 H6 O, 2.5H2 O'
_chemical_formula_moiety         'C44 H52 Cu4 N4 O16, C2 H6 O, 2.5(H2 O)'
_chemical_formula_sum            'C46 H63 Cu4 N4 O19.5'
_chemical_formula_weight         1238.16
_chemical_name_systematic
'Tetrakis(\m~3~-2-{[1,1-bis(hydroxymethyl)-2-oxoethyl]iminomethyl}phenolato)tetracopper(II) ethanol monosolvate 2.5-hydrate'
_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   mixed
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 129.584(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.651(8)
_cell_length_b                   16.395(5)
_cell_length_c                   18.423(6)
_cell_measurement_reflns_used    4536
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.54
_cell_measurement_theta_min      2.234
_cell_volume                     5738(3)
_computing_cell_refinement
;
SMART (Siemens, 1994)
;
_computing_data_collection
;
SMART (Siemens, 1994)
;
_computing_data_reduction
;
SAINT (Siemens, 1994)
;
_computing_molecular_graphics
;
SHELXTL (Siemens, 1994)
;
_computing_publication_material
;
SHELXTL (Siemens, 1994)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0707
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16163
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.641
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_T_max  0.8141
_exptl_absorpt_correction_T_min  0.5936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Siemens, 1994)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       block
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.394
_refine_diff_density_min         -0.516
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5872
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0727P)^2^+11.6375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1878
_reflns_number_gt                3880
_reflns_number_total             5872
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2551sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2240670
_cod_database_fobs_code          2240670
_shelx_hkl_checksum              10240
_shelx_res_checksum              54748
_shelxl_version_number           2014/6