First-row transition metal complexes of sterically-hindered amidinates
Schmidt, Joseph A. R.; Arnold, John; Journal of the Chemical Society, Dalton Transactions  (2002) 3454–; doi:10.1039/b202737m

data_7011676
_publ_section_title
;
 First-row transition metal complexes of sterically-hindered amidinates
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3454
_journal_paper_doi               10.1039/b202737m
_journal_year                    2002
_chemical_formula_moiety         'C62 H78 N4 Ni '
_chemical_formula_sum            'C62 H78 N4 Ni'
_chemical_formula_weight         938.03
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_date             'Tue Jul 27 14:21:13 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 105.396(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4590(9)
_cell_length_b                   15.941(1)
_cell_length_c                   14.070(1)
_cell_measurement_reflns_used    5200
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      45.0
_cell_measurement_theta_min      3.0
_cell_volume                     2694.1(3)
_computing_cell_refinement       'Bruker SAINT v5.04'
_computing_data_collection       'Bruker SMART v5.052d'
_computing_data_reduction        'Bruker SAINT v5.04'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      193.2
_diffrn_measurement_device       'SMART CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13053
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_description       block
_exptl_crystal_F_000             1012.00
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.37
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3086
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                3086
_reflns_number_total             4960
_reflns_threshold_expression     I>3.00sigma
_cod_data_source_file            b202737m.txt
_cod_data_source_block           LMe2Ni_5
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 87 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2694.2(3)
_cod_original_sg_symbol_H-M      'P 21/m     '
_cod_original_formula_sum        'C62 H78 N4 Ni '
_cod_database_code               7011676