Tetrakis(μ~3~-2-{[1,1-bis(hydroxymethyl)-2-oxidoethyl]iminomethyl}phenolato)tetracopper(II)
Jian-Fang Dong; Lian-Zhi Li; Hong-Yu Xu; Da-Qi Wang; Acta Crystallographica Section E 63 (2007) m2300–m2300; doi:10.1107/S1600536807037920

data_2215112
_publ_section_title
Tetrakis(\m~3~-2-{[1,1-bis(hydroxymethyl)-2-oxidoethyl]iminomethyl}phenolato)tetracopper(II)
_journal_coeditor_code           HB2463
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2300
_journal_page_last               m2300
_journal_paper_doi               10.1107/S1600536807037920
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu4 (C11 H13 N O4)4]'
_chemical_formula_moiety         'C44 H52 Cu4 N4 O16'
_chemical_formula_sum            'C44 H52 Cu4 N4 O16'
_chemical_formula_weight         1147.06
_chemical_name_systematic
;
Tetrakis(\m~3~-2-{[1,1-bis(hydroxymethyl)-2-\
oxidoethyl]iminomethyl}phenolato)tetracopper(II)
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.209(3)
_cell_length_b                   17.209(3)
_cell_length_c                   16.836(3)
_cell_measurement_reflns_used    5431
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.1425
_cell_measurement_theta_min      2.367
_cell_volume                     4986.0(15)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12748
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.753
_exptl_absorpt_correction_T_max  0.487
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0407P)^2^+3.0697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                1821
_reflns_number_total             2203
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2463.cif
_cod_data_source_block           I
_cod_original_cell_volume        4986.0(13)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2215112
_cod_database_fobs_code          2215112