Bis(cyanido-κ<i>C</i>)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')chromium(III) bis(azido-κ<i>N</i>)[<i>N</i>,<i>N</i>'-(<i>o</i>-phenylene)bis(pyridine-2-carboxamide)-κ^4^<i>N</i>]chromate(III) monohydrate
Guan, Guizhi; Gao, Yuxiang; Wang, Lixia; Wang, Tao; Acta Crystallographica Section E 63 (2007) m2750–m2750; doi:10.1107/S1600536807049872

data_2215777
_publ_section_title
;Bis(cyanido-\k<i>C</i>)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')chromium(III)
 bis(azido-\k<i>N</i>)[<i>N</i>,<i>N</i>'-(<i>o</i>-phenylene)bis(pyridine-2-carboxamide)-\k^4^<i>N</i>]chromate(III)
 monohydrate
;
_journal_coeditor_code           BI2240
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2750
_journal_page_last               m2750
_journal_paper_doi               10.1107/S1600536807049872
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cr (C N)2 (C12 H8 N2)2] [Cr (N3)2 (C18 H12 N4 O2)], H2 O'
_chemical_formula_moiety
'C26 H16 Cr1 N6 +, C18 H12 Cr1 N10 O2 -, H2 O'
_chemical_formula_sum            'C44 H30 Cr2 N16 O3'
_chemical_formula_weight         934.84
_chemical_name_systematic
;
Bis(cyanido-\kC)bis(1,10-phenanthroline-\k^2^N,N')chromium(III)
bis(azido-\kN)[N,N'-(o-phenylene)bis(pyridine-2-carboxamide)-\
\k^4^N]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                 105.48(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3657(5)
_cell_length_b                   20.8371(10)
_cell_length_c                   15.9938(5)
_cell_measurement_reflns_used    7263
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      3.11
_cell_volume                     3971.6(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7868
_diffrn_reflns_theta_full        25.43
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         3.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.8768
_exptl_absorpt_correction_T_min  0.7782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.658
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         6341
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0562
_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^)+(0.1141P)^2^+0.9825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1636
_reflns_number_gt                5953
_reflns_number_total             6341
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2240.cif
_cod_data_source_block           I
_cod_original_cell_volume        3971.6(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215777
_cod_database_fobs_code          2215777