Bis[2-(4-methylanilinomethyl)-6-methoxyphenolato-κ^2^<i>O</i>,<i>O</i>']bis(nitrato-κ<i>O</i>)cobalt(II)
Ying-Hua Zhou; Guo-Liang Zhao; Acta Crystallographica Section E 63 (2007) m43–m44; doi:10.1107/S1600536806051415

data_2211899
_publ_section_title
Bis[2-(4-methylanilinomethyl)-6-methoxyphenolato-\k^2^<i>O</i>,<i>O</i>']bis(nitrato-\k<i>O</i>)cobalt(II)
_journal_coeditor_code           NG2153
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m43
_journal_page_last               m44
_journal_paper_doi               10.1107/S1600536806051415
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (N O3)2 (C15 H15 N O2)2]'
_chemical_formula_moiety         'C30 H30 Co N4 O10'
_chemical_formula_sum            'C30 H30 Co N4 O10'
_chemical_formula_weight         665.51
_chemical_name_systematic
;
Bis[2-(4-methylanilinomethyl)-6-methoxyphenolato-
\k^2^O,O']bis(nitrato-\kO)cobalt(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.32(3)
_cell_angle_beta                 80.47(3)
_cell_angle_gamma                82.01(3)
_cell_formula_units_Z            1
_cell_length_a                   8.3029(17)
_cell_length_b                   9.4201(19)
_cell_length_c                   9.5979(19)
_cell_measurement_reflns_used    3680
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.1558
_cell_measurement_theta_min      2.9531
_cell_volume                     730.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II area-detector'
_diffrn_measurement_method       \w
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9334
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             345
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+0.2339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                2733
_reflns_number_total             3227
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2153.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2211899
_cod_database_fobs_code          2211899