Crystal structure of (1,10-phenanthroline-N,N')-bis(2-fluorobenzoato)- cadmium(II), Cd(C~7~H~4~O~2~F)~2~(C~12~H~8~N~2~)
Lou, Q.-Z.; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 105–106; doi:

data_8102087
_publ_section_title
;
Crystal structure of (1,10-phenanthroline-N,N')-bis(2-fluorobenzoato)-
cadmium(II), Cd(C~7~H~4~O~2~F)~2~(C~12~H~8~N~2~)
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              105
_journal_page_last               106
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     Cd(C7H4O2F)2(C12H8N2)
_chemical_formula_sum            'C52 H32 Cd2 F4 N4 O8'
_chemical_formula_weight         1141.62
_chemical_name_systematic
; 
(1,10-phenanthroline-N,N')-bis(2-fluorobenzoato)-cadmium(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 103.8670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.1571(3)
_cell_length_b                   10.24080(10)
_cell_length_c                   20.3943(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4492.72(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker APEX CCD II'
_diffrn_measurement_method       phi/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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            73473
_diffrn_reflns_theta_full        31.46
_diffrn_reflns_theta_max         31.46
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.026
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.189
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.00053(5)
_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   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0299P)^2^+6.2545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                5550
_reflns_number_total             6945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1963.cff
_cod_data_source_block           d
_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               8102087