The architecture of dinuclear Ni and Cu complexes: twisted and parallel forms controlled by the self-assembly of Schiff base ligands
Houjou, Hirohiko; Iwasaki, Atsushi; Ogihara, Tamako; Kanesato, Masatoshi; Akabori, Sadatoshi; Hiratani, Kazuhisa; New Journal of Chemistry 27 (2003) 886–; doi:10.1039/b212285p

data_7050530
_publ_section_title
;
 The architecture of dinuclear Ni and Cu complexes: twisted and
 parallel forms controlled by the self-assembly of Schiff base ligands
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              886
_journal_paper_doi               10.1039/b212285p
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C46 H62 N2 Ni O11'
_chemical_formula_weight         877.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             'Mon Aug 12 16:55:24 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 99.845(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5858(9)
_cell_length_b                   17.5726(9)
_cell_length_c                   17.4597(9)
_cell_measurement_reflns_used    23146
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.6
_cell_volume                     4711.5(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9842
_diffrn_measured_fraction_theta_max 0.9842
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.112
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39260
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.688
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     541
_refine_ls_number_reflns         3712
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.01000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                3056
_reflns_number_total             10635
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b212285p.txt
_cod_data_source_block           bt24ni2a
_cod_original_formula_sum        'C46 H62 N2 O11 Ni '
_cod_database_code               7050530