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_7011675
_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 Co N4 '
_chemical_formula_sum            'C62 H78 Co N4'
_chemical_formula_weight         938.26
_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             'Sat Sep 29 10:26:12 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 105.818(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4890(5)
_cell_length_b                   15.8629(7)
_cell_length_c                   14.0309(6)
_cell_measurement_reflns_used    3433
_cell_measurement_temperature    142.2
_cell_measurement_theta_max      45.0
_cell_measurement_theta_min      3.0
_cell_volume                     2674.4(2)
_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      142.2
_diffrn_measurement_device_type  '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  0.0502
_diffrn_reflns_limit_h_max       14
_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       -16
_diffrn_reflns_number            12040
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       block
_exptl_crystal_F_000             1010.00
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.64
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         2534
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0493
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0422
_reflns_number_gt                2534
_reflns_number_total             4641
_reflns_threshold_expression     I>3.00sigma
_cod_data_source_file            b202737m.txt
_cod_data_source_block           LMe2Co_4
_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_sg_symbol_H-M      'P 21/m     '
_cod_original_formula_sum        'C62 H78 Co N4 '
_cod_database_code               7011675