Low-spin manganese(II) and cobalt(III) complexes of N-aryl-2-pyridylazophenylamines: new tridentate N,N,N-donors derived from cobalt mediated aromatic ring amination of 2-(phenylazo)pyridine. Crystal structure of a manganese(II) complex †
Saha, Amrita; Majumdar, Partha; Goswami, Sreebrata; Journal of the Chemical Society, Dalton Transactions  (2000) 1703–; doi:10.1039/a909769d

data_7009290
_publ_section_title
;
 Low-spin manganese(II) and cobalt(III) complexes of
 N-aryl-2-pyridylazophenylamines: new tridentate N,N,N-donors derived
 from cobalt mediated aromatic ring amination of 2-(phenylazo)pyridine.
 Crystal structure of a manganese(II) complex&#x200A;&#x2020;
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1703
_journal_paper_doi               10.1039/a909769d
_journal_year                    2000
_chemical_formula_sum            'C34 H26 Mn N8'
_chemical_formula_weight         601.57
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.15(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3746(17)
_cell_length_b                   16.061(6)
_cell_length_c                   16.726(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2787.0(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4901
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.514
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1244
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          1.422
_refine_ls_shift/su_mean         0.331
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+1.9578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                3584
_reflns_number_total             4901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909769d.txt
_cod_data_source_block           '[Mn(L1)2]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+1.9578P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+1.9578P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2786.9(15)
_cod_database_code               7009290