Structural Variation of Dinuclear Transition Metal Compounds with a Common Type of Ligand: Solid State and Solution Structures and Model Studies
Peter Comba; Sergey P. Gavrish; Robert W. Hay; Peter Hilfenhaus; Yaroslaw D. Lampeka; Philip Lightfoot; Alexander Peters; Inorganic Chemistry 38 (1999) 1416–1421; doi:10.1021/ic9807184

data_4321893
_publ_section_title
;
 Structural Variation of Dinuclear Transition Metal Compounds with a
 Common Type of Ligand: Solid State and Solution Structures and Model
 Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1416
_journal_page_last               1421
_journal_paper_doi               10.1021/ic9807184
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C18 H42 N8 Ni2 O10'
_chemical_formula_weight         647.98
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Thu Jul  9 10:58:25 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 112.52(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.505(7)
_cell_length_b                   8.118(7)
_cell_length_c                   15.578(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      24.5
_cell_volume                     2746(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.04292
_diffrn_orient_matrix_UB_12      0.00644
_diffrn_orient_matrix_UB_13      0.00177
_diffrn_orient_matrix_UB_21      -0.01331
_diffrn_orient_matrix_UB_22      -0.06042
_diffrn_orient_matrix_UB_23      -0.06047
_diffrn_orient_matrix_UB_31      -0.01009
_diffrn_orient_matrix_UB_32      0.10715
_diffrn_orient_matrix_UB_33      -0.03421
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  4.93
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3130
_diffrn_reflns_theta_max         26.50
_diffrn_standards_decay_%        0.25
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.436
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             1368.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.40
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.596
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2254
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0520
_refine_ls_shift/esd_max         1.4750
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0460
_reflns_number_observed          2254
_reflns_number_total             3052
_reflns_observed_criterion       3.00
_cod_data_source_file            ic9807184_2.cif
_cod_data_source_block           IC9807184-2
_cod_original_cell_volume        2745(2)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C18 H42 N8 O10 Ni2 '
_cod_database_code               4321893
_cod_database_fobs_code          4321893