Crystal structure of tris(1,10-phenanthroline-5,6-dione)-zinc(II) diperchlorate, [Zn(C12H6N2O2)3][ClO4]2
Zhen-Shan Peng; Jian-Xiang Liu; Wen-Jun Jiang; Qian Deng; Tie-Jun Cai; Ming-Zhong Huang; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 228–; doi:

data_8102275
_publ_section_title
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 Crystal structure of tris(1,10-phenanthroline-5,6-dione)-zinc(II)
 diperchlorate, [Zn(C12H6N2O2)3][ClO4]2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              228
_journal_volume                  223
_journal_year                    2008
_chemical_formula_sum            'C36 H18 Cl2 N6 O14 Zn'
_chemical_formula_weight         894.83
_chemical_name_common
;
tris(1,10-phenanthroline-5,6-dione)-zinc(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                 94.5470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4974(9)
_cell_length_b                   18.0482(15)
_cell_length_c                   18.8074(16)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      1.05
_cell_volume                     3552.0(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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
BRUKER SMART CCD Apex II
;
_diffrn_measurement_method       '\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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32409
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         2.30
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0013(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         8845
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+0.7451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                5239
_reflns_number_total             8845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2253.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 
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_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               8102275