Crystal structure of tris(1,10-phenanthroline-5,6-dione)nickel(II) diperchlorate, [Ni(C~12~H~6~N~2~O~2~)~3~][ClO~4~]~2~
Li, Ren-Tao; Jiang, Wen-Jun; Li, Xiao-Xiang; Cai, Tie-Jun; Deng, Qian; Peng, Zhen-Shan; Huang, Ming-Zhong; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 395–397; doi:

data_8102189
_publ_section_title
;
Crystal structure of tris(1,10-phenanthroline-5,6-dione)nickel(II) 
diperchlorate, [Ni(C~12~H~6~N~2~O~2~)~3~][ClO~4~]~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              395
_journal_page_last               397
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     '[Ni(C12H6N2O2)3][ClO4]2'
_chemical_formula_sum            'C36 H18 Cl2 N6 Ni O14'
_chemical_formula_weight         888.17
_chemical_name_common
;
tris(1,10-phenanthroline-5,6-dione)-nickel diperchlorate
;
_chemical_name_systematic
; 
 tris(1,10-phenanthroline-5,6-dione)nickel(II) diperchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.3830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5035(9)
_cell_length_b                   17.8918(15)
_cell_length_c                   18.7366(15)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      1.05
_cell_volume                     3515.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 8.40
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD'
_diffrn_measurement_method       omega
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29755
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.177
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         8656
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0788P)^2^+0.7141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                4944
_reflns_number_total             8656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2111.cff
_cod_data_source_block           tref
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8102189