Crystal Structure of Bicapped Trigonal-Antiprismatic Coordinated Cd(II) Complex [Cd(C10H8N2)(NO3)2(H2O)]
CHERNI, Saoussen Namouchi; CHERNI, Abdessatar; DRISS, Ahmed; X-ray Structure Analysis Online 28 (2012) 13–; doi:10.2116/xraystruct.28.13

data_1551707
_publ_section_title
;
 Crystal Structure of Bicapped Trigonal-Antiprismatic Coordinated Cd(II)
 Complex [Cd(C10H8N2)(NO3)2(H2O)]
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              13
_journal_paper_doi               10.2116/xraystruct.28.13
_journal_volume                  28
_journal_year                    2012
_chemical_compound_source        Synthesis
_chemical_formula_moiety         'C10 H10 Cd N4 O7'
_chemical_formula_sum            'C10 H10 Cd N4 O7'
_chemical_formula_weight         410.62
_chemical_name_common            'Dinitrato aqua 2,2'-bipyridine cadmium(II)'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.34(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.426(6)
_cell_length_b                   9.302(3)
_cell_length_c                   19.841(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.69
_cell_measurement_theta_min      11.60
_cell_volume                     1356.1(13)
_computing_cell_refinement
'CAD-4 EXPRESS(Duisbourg,1992; Mac\'{cek & Yordanov, 1992)'
_computing_data_collection
'CAD-4 EXPRESS(Duisbourg,1992; Mac\'{cek & Yordanov, 1992)'
_computing_data_reduction        'Molen (Fair, 1990)'
_computing_molecular_graphics    'Diamond Version 2.0 (Brandenburg, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3678
_diffrn_reflns_theta_full        26.92
_diffrn_reflns_theta_max         26.92
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.654
_exptl_absorpt_correction_T_max  0.7178
_exptl_absorpt_correction_T_min  0.4784
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.362
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.155(4)
_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   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2932
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0550P)^2^+0.4393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                2696
_reflns_number_total             2932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            28_13_1.cif
_cod_data_source_block           11XL029
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/andrius/struct/COD-crude-data/automatic-downloads/current/J-STAGE/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

Automatic conversion script
Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1551707