Bis(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')(nitrato-κ^2^<i>O</i>,<i>O</i>')(trifluoroacetato-κ<i>O</i>)cadmium(II)
Duan, Wenzeng; Sun, Junshan; Ma, Yudao; Wu, Rentao; Acta Crystallographica Section E 65 (2009) m635–; doi:10.1107/S1600536809016717

data_2221982
_publ_section_title
Bis(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')(nitrato-\k^2^<i>O</i>,<i>O</i>')(trifluoroacetato-\k<i>O</i>)cadmium(II)
_journal_coeditor_code           CV2556
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m635
_journal_paper_doi               10.1107/S1600536809016717
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C2 F3 O2) (N O3) (C10 H8 N2)2]'
_chemical_formula_moiety         'C22 H16 Cd F3 N5 O5'
_chemical_formula_sum            'C22 H16 Cd F3 N5 O5'
_chemical_formula_weight         599.80
_chemical_name_systematic
;
Bis(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')(nitrato-\k^2^<i>O</i>,<i>O</i>')\
(trifluoroacetato-\k<i>O</i>)cadmium(II)
;
_space_group_IT_number           14
_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                 93.568(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9327(13)
_cell_length_b                   9.6613(8)
_cell_length_c                   15.9859(14)
_cell_measurement_reflns_used    3157
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.107
_cell_measurement_theta_min      2.465
_cell_volume                     2301.8(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'phi and omega 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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11743
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.9414
_exptl_absorpt_correction_T_min  0.8876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.935
_refine_diff_density_min         -1.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4075
_refine_ls_number_restraints     516
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+9.6055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.170
_reflns_number_gt                3128
_reflns_number_total             4075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv2556.cif
_cod_data_source_block           I
_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 1527 2010-12-29 10:47:43Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221982
_cod_database_fobs_code          2221982