Bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')-bis(cyanido-κ<i>C</i>)cobalt(III) bis(azido-κ^1^<i>N</i>)[1,2-bis(pyridine-2-carboxamido)benzene-κ^4^<i>N</i>]chromate(III) monohydrate
Ni, Zhong-Hai; Acta Crystallographica Section E 63 (2007) m2531–m2532; doi:10.1107/S1600536807043693

data_2215529
_publ_section_title
;Bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')-bis(cyanido-\k<i>C</i>)cobalt(III)
 bis(azido-\k^1^<i>N</i>)[1,2-bis(pyridine-2-carboxamido)benzene-\k^4^<i>N</i>]chromate(III)
 monohydrate
;
_journal_coeditor_code           HG2289
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2531
_journal_page_last               m2532
_journal_paper_doi               10.1107/S1600536807043693
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Co (C12 H8 N2)2 (CN)2 ] [Cr (C18 H12 N4 O2) (N3)2], H2 O'
_chemical_formula_moiety         'C26 H16 Co N6, C18 H12 Cr N10 O2, H2 O'
_chemical_formula_sum            'C44 H30 Co Cr N16 O3'
_chemical_formula_weight         941.77
_chemical_name_systematic
;
Bis(1,10-phenanthroline-<i>\k</i>^2^<i>N</i>,<i>N'</i>)-
bis(cyanido-<i>\k</i><i>C</i>)cobalt(III)
bis(azido-<i>\k</i>^1^<i>N</i>)[1,2-bis(pyridine-2-carboxamido)benzene-
<i>\k</i>^4^<i>N</i>]chromate(III) monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 105.51(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.488(3)
_cell_length_b                   20.633(4)
_cell_length_c                   16.152(3)
_cell_measurement_reflns_used    7868
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.11
_cell_volume                     4010.2(16)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'SHELXL97 and XP (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14094
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.847
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         7868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0548
_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^)+(0.1216P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                6341
_reflns_number_total             7868
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2289.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_cell_volume        4010.2(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215529
_cod_database_fobs_code          2215529