2-(2-Hydroxy-1-naphthyldiazenyl)pyridinium [1-(2-pyridyldiazenyl)-2-naphtholato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>]tris(thiocyanato-κ<i>N</i>)chromium(III) methanol solvate
Liu, Tian-Fu; Lv, Hong-Yan; Zhao, Bang-Tun; Wang, Jian-Ge; Acta Crystallographica Section E 63 (2007) m2406–m2406; doi:10.1107/S1600536807040688

data_2215071
_publ_section_title
;2-(2-Hydroxy-1-naphthyldiazenyl)pyridinium
 [1-(2-pyridyldiazenyl)-2-naphtholato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>]tris(thiocyanato-\k<i>N</i>)chromium(III)
 methanol solvate
;
_journal_coeditor_code           CS2044
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2406
_journal_page_last               m2406
_journal_paper_doi               10.1107/S1600536807040688
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'(C15 H12 N3 O) [Cr (C15 H10 N3 O) (N C S)3], C H4 O'
_chemical_formula_moiety         'C15 H12 N3 O +, C18 H10 Cr N6 O S3 -, C H4 O'
_chemical_formula_sum            'C34 H26 Cr N9 O3 S3'
_chemical_formula_weight         756.82
_chemical_name_systematic
;
2-(2-Hydroxy-1-naphthyldiazenyl)pyridinium
[1-(2-pyridyldiazenyl)-2-naphtholato-\k^3^N,N',O]tris(thiocyanato-
\k<i>N</i>)chromium(III) methanol solvate
;
_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                95.568(2)
_cell_angle_beta                 91.851(2)
_cell_angle_gamma                96.973(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5045(11)
_cell_length_b                   12.3189(11)
_cell_length_c                   12.5197(12)
_cell_measurement_reflns_used    943
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      18.47
_cell_measurement_theta_min      2.37
_cell_volume                     1751.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, DATE?)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 1997b) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker SMART APEX II 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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.1130
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11793
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.9116
_exptl_absorpt_correction_T_min  0.8738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1813
_refine_ls_R_factor_gt           0.0671
_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^)+(0.0826P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.2089
_reflns_number_gt                2997
_reflns_number_total             7770
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs2044.cif
_cod_data_source_block           I
_cod_database_code               2215071
_cod_database_fobs_code          2215071