Aquachlorido(3,5-dinitro-2-oxidobenzoato-κ^2^<i>O</i>^1^,<i>O</i>^2^)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')chromium(III)
Meng, Zhao-Hui; Lian, Hui; Zhang, Shu-Shen; Feng, Yu-Quan; Acta Crystallographica Section E 68 (2012) m388–; doi:10.1107/S1600536812009324

data_2234192
_publ_section_title
;
 Aquachlorido(3,5-dinitro-2-oxidobenzoato-\k^2^<i>O</i>^1^,<i>O</i>^2^)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')chromium(III)
;
_journal_coeditor_code           GK2465
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m388
_journal_paper_doi               10.1107/S1600536812009324
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cr (C7 H2 N2 O7) Cl (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C19 H12 Cl Cr N4 O8'
_chemical_formula_sum            'C19 H12 Cl Cr N4 O8'
_chemical_formula_weight         511.78
_chemical_name_systematic
;
Aquachlorido(3,5-dinitro-2-oxidobenzoato-\k^2^<i>O</i>^1^,<i>O</i>^2^)(1,10-
phenanthroline-\k^2^<i>N</i>,<i>N</i>')chromium(III)
;
_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                 105.947(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.868(7)
_cell_length_b                   16.158(8)
_cell_length_c                   9.348(5)
_cell_measurement_reflns_used    1361
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.16
_cell_measurement_theta_min      2.59
_cell_volume                     2014.1(18)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10867
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.488
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3952
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0753P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                2378
_reflns_number_total             3952
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2465.cif
_cod_data_source_block           I
_cod_original_cell_volume        2014.2(17)
_cod_original_sg_symbol_H-M      'P 21/c  '
_cod_database_code               2234192
_cod_database_fobs_code          2234192