Bis{2-[(pyridin-2-yl)methylideneamino]benzoato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>}chromium(III) nitrate monohydrate
Buvaylo, Elena A.; Kokozay, Vladimir N.; Vassilyeva, Olga Yu.; Skelton, Brian W.; Acta Crystallographica Section E 70 (2014) m136–; doi:10.1107/S1600536814005649

data_2239250
_publ_section_title
;
 Bis{2-[(pyridin-2-yl)methylideneamino]benzoato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>}chromium(III)
 nitrate monohydrate
;
_journal_coeditor_code           TK5300
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m136
_journal_paper_doi               10.1107/S1600536814005649
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cr (C13 H9 N2 O2)2] N O3, H2 O'
_chemical_formula_moiety         'C26 H18 Cr N4 O4 +, N O3 -, H2 O'
_chemical_formula_sum            'C26 H20 Cr N5 O8'
_chemical_formula_weight         582.47
_chemical_name_systematic
'Bis{2-[(pyridin-2-yl)methylideneamino]benzoato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>}chromium(III) nitrate monohydrate'
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                86.105(11)
_cell_angle_beta                 79.290(11)
_cell_angle_gamma                85.566(11)
_cell_formula_units_Z            2
_cell_length_a                   7.9131(11)
_cell_length_b                   11.4929(15)
_cell_length_c                   13.5627(18)
_cell_measurement_reflns_used    1206
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.1713
_cell_measurement_theta_min      3.3186
_cell_volume                     1206.5(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9601
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    4.467
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Clark & Reid, 1995)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                2790
_reflns_number_total             4251
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5300sup1.cf
_cod_data_source_block           I
_cod_database_code               2239250
_cod_database_fobs_code          2239250