Bis[bis(2-pyridyl)amine-<i>N</i>,<i>N</i>'](nitrato-<i>O</i>,<i>O</i>')cobalt(II) nitrate
Castillo, Oscar; Luque, Antonio; De la Pinta, Noelia; Román, Pascual; Acta Crystallographica Section E 57 (2001) m384–m386; doi:10.1107/S1600536801012909

data_2200396
_publ_section_title
;Bis[bis(2-pyridyl)amine-<i>N</i>,<i>N</i>'](nitrato-<i>O</i>,<i>O</i>')cobalt(II)
 nitrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m384
_journal_page_last               m386
_journal_paper_doi               10.1107/S1600536801012909
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Co (N O3) (C10 H9 N3)2] N O3'
_chemical_formula_moiety         'C20 H18 Co N7 O3 1+, N O3 1-'
_chemical_formula_sum            'C20 H18 Co N8 O6'
_chemical_formula_weight         525.35
_chemical_name_systematic
;
[bis(2-pyridyl)amine-N,N'](nitrato-O,O')cobalt(II) nitrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.94(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.191(3)
_cell_length_b                   7.3080(10)
_cell_length_c                   17.843(5)
_cell_measurement_reflns_used    14084
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.82
_cell_measurement_theta_min      2.45
_cell_volume                     2165.9(8)
_computing_cell_refinement       'IPDS software'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1998)'
_computing_data_reduction        'IPDS software'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al, 1993)'
_diffrn_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max .99
_diffrn_measurement_device       'image-plate area-detector'
_diffrn_measurement_device_type  'Stoe IPDS diffractometer'
_diffrn_measurement_method       'area detection'
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0479
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14084
_diffrn_reflns_theta_full        25.82
_diffrn_reflns_theta_max         25.82
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    .85
_exptl_absorpt_correction_T_max  .934
_exptl_absorpt_correction_T_min  .815
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Stoe & Cie, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      1.620(10)
_exptl_crystal_density_method
'flotation in a mixture of carbon tetrachloride and bromoform'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .08
_refine_diff_density_max         .365
_refine_diff_density_min         -.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          .0651
_refine_ls_R_factor_gt           .0340
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0787P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0785
_reflns_number_gt                2598
_reflns_number_total             4037
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6068.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200396
_cod_database_fobs_code          2200396