Bis(1,10-phenanthroline)(pyridine-2,6-dicarboxylato)cadmium(II)‒pyridine‒2,6-dicarboxylic acid‒water (1/1/4)
Ramezanipour, Farshid; Aghabozorg, Hossein; Sheshmani, Shabnam; Moghimi, Abolghasem; Stoeckli-Evans, Helen; Acta Crystallographica Section E 60 (2004) m1803–m1805; doi:10.1107/S160053680402803X

data_2204691
_publ_section_title
;Bis(1,10-phenanthroline)(pyridine-2,6-dicarboxylato)cadmium(II)--pyridine--2,6-dicarboxylic
 acid--water (1/1/4)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1803
_journal_page_last               m1805
_journal_paper_doi               10.1107/S160053680402803X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Cd (C7 H3 N O4) (C12 H8 N2)2], C7 H5 N O4, 4H2 O'
_chemical_formula_moiety         'C31 H19 Cd N5 O4, C7 H5 N O4, 4H2 O'
_chemical_formula_sum            'C38 H32 Cd N6 O12'
_chemical_formula_weight         877.10
_chemical_name_systematic
;Bis(1,10-phenanthroline)(pyridine-2,6-dicarboxylato)cadmium(II)--pyridine-2,6-
dicarboxylic
 acid--water (1/1/4)
;
_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                67.355(5)
_cell_angle_beta                 74.854(5)
_cell_angle_gamma                74.044(5)
_cell_formula_units_Z            2
_cell_length_a                   10.9455(7)
_cell_length_b                   12.1212(8)
_cell_length_c                   15.5145(11)
_cell_measurement_reflns_used    29056
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.61
_cell_measurement_theta_min      1.89
_cell_volume                     1798.2(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2003)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2003)'
_computing_molecular_graphics    'PLATON  (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS-2 Image Plate'
_diffrn_measurement_method       \w
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26165
_diffrn_reflns_theta_full        29.22
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.645
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         9657
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0435P)^2^+0.2854P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                8530
_reflns_number_total             9657
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6114.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2204691
_cod_database_fobs_code          2204691