<i>cis</i>-Bis[1,3-bis(2-fluorophenyl)triazenido-κ^2^<i>N</i>^1^,<i>N</i>^3^]bis(pyridine-κ<i>N</i>)cadmium(II)
Hörner, Manfredo; Carratu, Vanessa S.; Bordinhao, Jairo; Silva, Angela; Niquet, Elke; Acta Crystallographica Section C 60 (2004) m140–m142; doi:10.1107/S0108270104002380

data_2013758
_publ_section_title
<i>cis</i>-Bis[1,3-bis(2-fluorophenyl)triazenido-\k^2^<i>N</i>^1^,<i>N</i>^3^]bis(pyridine-\k<i>N</i>)cadmium(II)
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m140
_journal_page_last               m142
_journal_paper_doi               10.1107/S0108270104002380
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cd (C12 H8 F2 N3)2 (C5 H5 N)2]'
_chemical_formula_moiety         'C34 H26 Cd F4 N8'
_chemical_formula_sum            'C34 H26 Cd F4 N8'
_chemical_formula_weight         735.03
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.835(3)
_cell_length_b                   19.229(2)
_cell_length_c                   16.750(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      14.031
_cell_measurement_theta_min      7.705
_cell_volume                     3167.7(15)
_computing_cell_refinement       'CAD-4 Express'
_computing_data_collection       'CAD-4 Express (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg, 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \q/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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4462
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.8643
_exptl_absorpt_correction_T_min  0.7789
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(Spek, 1990)'
_exptl_crystal_colour            orange--red
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.242
_refine_ls_abs_structure_details 'Flack (1983), 1829 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_coef       0.00193(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3800
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+0.7633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.053
_reflns_number_gt                3233
_reflns_number_total             3800
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1048.cif
_cod_data_source_block           I
_cod_original_cell_volume        3167.6(15)
_cod_database_code               2013758
_cod_database_fobs_code          2013758