<i>trans</i>-Diaqua(isonicotinamide-κ<i>N</i>)(pyridine-2,6-dicarboxylato-κ^3^<i>N</i>,<i>O</i>,<i>O</i>')cobalt(III)
Germán-Acacio, Juan Manuel; Hernández-Ortega, Simón; Valdés-Martínez, Jesús; Acta Crystallographica Section E 63 (2007) m1057–m1058; doi:10.1107/S1600536807011245

data_2212821
_publ_section_title
<i>trans</i>-Diaqua(isonicotinamide-\k<i>N</i>)(pyridine-2,6-dicarboxylato-\k^3^<i>N</i>,<i>O</i>,<i>O</i>')cobalt(III)
_journal_coeditor_code           CI2309
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1057
_journal_page_last               m1058
_journal_paper_doi               10.1107/S1600536807011245
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C7 H3 N O4) (C6 H6 N2 O) (H2 O)2]'
_chemical_formula_moiety         'C13 H13 Co N3 O7'
_chemical_formula_sum            'C13 H13 Co N3 O7'
_chemical_formula_weight         382.19
_chemical_name_systematic
;
trans-Diaqua(isonicotinamide-\kN)(pyridine-2,6-dicarboxylate-
\k^3^N,O,O')cobalt(III)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 105.295(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.7893(8)
_cell_length_b                   10.9635(8)
_cell_length_c                   15.7479(9)
_cell_measurement_reflns_used    6592
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.38
_cell_volume                     2962.6(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material
'enCIFer (Allen <i>et al.</i>,  2004) and publCIF (Westrip, 2007)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2006)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD 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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11779
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.8901
_exptl_absorpt_correction_T_min  0.6945
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2006)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2611
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.042P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                2167
_reflns_number_total             2611
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2309.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' 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:

'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' 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      'C 2/c'
_cod_database_code               2212821
_cod_database_fobs_code          2212821