#------------------------------------------------------------------------------
#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/19/2001902.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001902
loop_
_publ_author_name
'Strasdeit, H.'
'Büsching, I.'
'Duhme, A.-K.'
'Pohl, S.'
_publ_section_title
;
 Structure of the two-coordinate cadmium complex
 bis(pentafluorophenyl)cadmium(II), [Cd(C₆F₅)₂]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              576
_journal_page_last               578
_journal_paper_doi               10.1107/S010827019201014X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C12 Cd F10'
_chemical_formula_weight         446.53
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 108.940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0300(10)
_cell_length_b                   7.7920(10)
_cell_length_c                   13.7110(10)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    297
_cell_measurement_theta_max      20
_cell_measurement_theta_min      16
_cell_volume                     1215.7(2)
_diffrn_measurement_device       'Siemens/Stoe AED-2'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2987
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        -3
_diffrn_standards_interval_time  45
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.86
_exptl_absorpt_correction_T_max  0.3288
_exptl_absorpt_correction_T_min  0.2657
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.440
_exptl_crystal_description       'Truncated parallelepiped'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.43
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2213
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 0.8996/[σ²(F)+0.0002F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.029
_reflns_number_observed          2226
_reflns_number_total             2648
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            se1005.cif
_cod_data_source_block           se1005_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
0.8996/[\s^2^(F)+0.0002F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 0.8996/[\s^2^(F)+0.0002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1215.7
_cod_original_formula_sum        'C12 Cd1 F10'
_cod_database_code               2001902
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cd .15716(2) .38081(3) .40269(2) .05120(10)
F(1) .2590(2) .6580(3) .26810(10) .0708(5)
F(2) .4495(2) .8637(3) .3254(2) .0692(5)
F(3) .5928(2) .8662(2) .5236(2) .0602(5)
F(4) .5375(2) .6812(3) .66850(10) .0637(5)
F(5) .3491(2) .4729(3) .61320(10) .0619(5)
F(6) .1676(2) -.0274(3) .3967(2) .0679(5)
F(7) .0066(2) -.2764(2) .3758(2) .0690(6)
F(8) -.2183(2) -.1926(3) .3551(2) .0686(5)
F(9) -.2846(2) .1406(3) .3467(2) .0716(6)
F(10) -.1230(2) .3912(2) .3697(2) .0728(6)
C(1) .2971(2) .5583(4) .4395(2) .0439(6)
C(2) .3261(3) .6603(4) .3694(2) .0450(6)
C(3) .4231(3) .7655(4) .3954(2) .0446(6)
C(4) .4947(2) .7702(3) .4967(2) .0421(6)
C(5) .4676(2) .6746(4) .5701(2) .0427(6)
C(6) .3697(2) .5708(3) .5395(2) .0427(6)
C(7) .0270(3) .1896(4) .3807(2) .0447(6)
C(8) .0550(3) .0190(4) .3821(2) .0462(6)
C(9) -.0254(3) -.1108(4) .3721(2) .0472(7)
C(10) -.1397(3) -.0679(4) .3605(2) .0475(7)
C(11) -.1722(3) .1011(4) .3581(2) .0479(7)
C(12) -.0885(3) .2262(4) .3687(2) .0463(6)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(1) Cd C(7) 173.90(10)
Cd C(1) C(2) 125.1(2)
Cd C(1) C(6) 119.1(2)
C(2) C(1) C(6) 115.7(3)
C(1) C(2) F(1) 120.2(3)
C(3) C(2) F(1) 116.5(3)
C(1) C(2) C(3) 123.3(3)
C(2) C(3) F(2) 122.1(3)
C(4) C(3) F(2) 119.3(3)
C(2) C(3) C(4) 118.6(3)
C(3) C(4) F(3) 119.9(3)
C(5) C(4) F(3) 119.8(3)
C(3) C(4) C(5) 120.3(3)
C(4) C(5) F(4) 119.8(3)
Cd C(7) C(8) 121.0(2)
Cd C(7) C(12) 123.0(2)
C(8) C(7) C(12) 115.9(3)
C(7) C(8) F(6) 119.5(3)
C(9) C(8) F(6) 117.1(3)
C(7) C(8) C(9) 123.4(3)
C(8) C(9) F(7) 121.3(3)
C(10) C(9) F(7) 120.1(3)
C(8) C(9) C(10) 118.6(3)
C(9) C(10) F(8) 119.5(3)
C(11) C(10) F(8) 120.2(3)
C(9) C(10) C(11) 120.3(3)
C(10) C(11) F(9) 119.4(3)
C(12) C(11) F(9) 121.6(3)
C(6) C(5) F(4) 121.6(3)
C(4) C(5) C(6) 118.6(3)
C(1) C(6) F(5) 119.7(3)
C(5) C(6) F(5) 116.7(3)
C(1) C(6) C(5) 123.5(3)
C(10) C(11) C(12) 119.0(3)
C(7) C(12) F(10) 119.8(3)
C(11) C(12) F(10) 117.3(3)
C(7) C(12) C(11) 122.9(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cd C(1) 2.109(3)
Cd C(7) 2.111(3)
C(2) F(1) 1.361(3)
C(3) F(2) 1.345(3)
C(4) F(3) 1.344(3)
C(5) F(4) 1.340(3)
C(6) F(5) 1.352(3)
C(8) F(6) 1.353(3)
C(9) F(7) 1.343(3)
C(10) F(8) 1.342(3)
C(11) F(9) 1.346(3)
C(12) F(10) 1.353(3)
C(1) C(2) 1.377(4)
C(1) C(6) 1.369(4)
C(2) C(3) 1.374(4)
C(3) C(4) 1.376(4)
C(4) C(5) 1.374(4)
C(5) C(6) 1.377(4)
C(7) C(8) 1.370(4)
C(7) C(12) 1.376(4)
C(8) C(9) 1.375(4)
C(9) C(10) 1.373(5)
C(10) C(11) 1.371(4)
C(11) C(12) 1.374(4)
