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_7050529
_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            'C88 H100 Cu2 N4 O11'
_chemical_formula_weight         1516.87
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Thu Nov 21 18:19:38 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                98.364(1)
_cell_angle_beta                 92.0854(6)
_cell_angle_gamma                94.2007(9)
_cell_formula_units_Z            2
_cell_length_a                   15.1713(4)
_cell_length_b                   21.3550(5)
_cell_length_c                   12.5324(3)
_cell_measurement_reflns_used    26903
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     4001.75(17)
_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    DirectMethod
_diffrn_measured_fraction_theta_full 0.9642
_diffrn_measured_fraction_theta_max 0.9642
_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  0.053
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35508
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.645
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     946
_refine_ls_number_reflns         11581
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          4.0563
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03100(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                10615
_reflns_number_total             17688
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b212285p.txt
_cod_data_source_block           to42
_cod_original_cell_volume        4001.8(2)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C88 H100 Cu2 N4 O11 '
_cod_database_code               7050529