Tris(1,10-phenanthroline)nickel(II) dichromate tetrahydrate
Liu, Hai-Xing; Acta Crystallographica Section E 66 (2010) m144–; doi:10.1107/S1600536810000802

data_2224926
_publ_section_title
;
 Tris(1,10-phenanthroline)nickel(II) dichromate tetrahydrate
;
_journal_coeditor_code           CV2680
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m144
_journal_paper_doi               10.1107/S1600536810000802
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C12 H8 N2)3] [Cr2 O7], 4H2 O'
_chemical_formula_moiety         'C36 H24 N6 Ni 2+, Cr2 O7 2-, 4(H2 O)'
_chemical_formula_sum            'C36 H32 Cr2 N6 Ni O11'
_chemical_formula_weight         887.39
_chemical_name_systematic
;
Tris(1,10-phenanthroline)nickel(II) dichromate tetrahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 105.274(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.899(2)
_cell_length_b                   17.8121(16)
_cell_length_c                   17.3656(18)
_cell_measurement_reflns_used    1859
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.526
_cell_volume                     8026.4(13)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART APEX2 (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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      298(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  0.1288
_diffrn_reflns_av_sigmaI/netI    0.1744
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21223
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.8923
_exptl_absorpt_correction_T_min  0.8657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1912
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0732P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.2183
_reflns_number_gt                2790
_reflns_number_total             7229
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2680.cif
_cod_data_source_block           I
_cod_original_cell_volume        8026.5(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2224926
_cod_database_fobs_code          2224926