Tetra-μ~3~-methanolato-tetrakis[(2-formyl-6-methoxyphenolato)methanolnickel(II)]
Ayikoe, Kouassi; Butcher, Ray J.; Gultneh, Yilma; Acta Crystallographica Section E 66 (2010) m1487–m1488; doi:10.1107/S1600536810043497

data_2227270
_publ_section_title
;
 Tetra-\m~3~-methanolato-tetrakis[(2-formyl-6-methoxyphenolato)methanolnickel(II)]
;
_journal_coeditor_code           BT5390
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1487
_journal_page_last               m1488
_journal_paper_doi               10.1107/S1600536810043497
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni4 (C H3 O)4 (C8 H7 O3)4 (C H4 O)4]'
_chemical_formula_moiety         'C40 H56 Ni4 O20'
_chemical_formula_sum            'C40 H56 Ni4 O20'
_chemical_formula_weight         1091.69
_chemical_name_systematic
;
Tetra-\m~3~-methanolato-tetrakis[(2-formyl-6-
methoxyphenolato)methanolnickel(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                   22.2670(9)
_cell_length_b                   22.2670(9)
_cell_length_c                   9.70106(10)
_cell_measurement_reflns_used    4573
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.3157
_cell_measurement_theta_min      4.9551
_cell_volume                     4810.0(3)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type
'Oxford Xcalibur diffractometer with a Ruby (Gemini Mo) detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12226
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.44
_diffrn_reflns_theta_min         4.94
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2007)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0454P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                2131
_reflns_number_total             2962
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5390.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2227270
_cod_database_fobs_code          2227270