Crystal structure of aqua(1,10-phenanthroline-N,N')(2-nitrobenzoato- O)(2-nitrobenzoato-O,O')cadmium(II), Cd(H~2~O)(NO~2~C~6~H~4~COO)~2~ (C~12~H~8~N~2~)
Zhao, G.-L.; Wen, Y.-H.; Feng, Y.-L.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 563–564; doi:

data_8101862
_publ_section_title
;
Crystal structure of aqua(1,10-phenanthroline-N,N')(2-nitrobenzoato-
O)(2-nitrobenzoato-O,O')cadmium(II), Cd(H~2~O)(NO~2~C~6~H~4~COO)~2~
(C~12~H~8~N~2~)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              563
_journal_page_last               564
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C26 H18 Cd N4 O9'
_chemical_formula_sum            'C26 H18 Cd N4 O9'
_chemical_formula_weight         642.85
_chemical_name_systematic
;
aqua(1,10-phenanthroline-N,N')(2-nitrobenzoato-O)(2-nitrobenzoato-
O,O')cadmium(II)
;
_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           SHELXL-97
_cell_angle_alpha                96.048(2)
_cell_angle_beta                 103.2450(10)
_cell_angle_gamma                109.5250(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2989(8)
_cell_length_b                   11.5069(9)
_cell_length_c                   11.8211(10)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      1.81
_cell_volume                     1259.69(18)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'XPREP in SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.881
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7905
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.475
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5499
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0465P)^2^+2.8121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                5305
_reflns_number_total             5499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1641.cff
_cod_data_source_block           '[Cd(H2O)(C7H4NO4)2(C12H8N2)]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               8101862
_chemical_melting_structural     '[Cd(H2O)(C7H4NO4)2(C12H8N2)]'
_refine_ls_r_factor_ref          0.0497