#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:03:57 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180121 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/19/7101987.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7101987
loop_
_publ_author_name
'Zou, Ru-Qiang'
'Zhong, Rui-Qin'
'Du, Miao'
'Kiyobayashi, Tetsu'
'Xu, Qiang'
_publ_section_title
;
 Highly-thermostable metal-organic frameworks (MOFs) of zinc and
 cadmium 4,4'-(hexafluoroisopropylidene)diphthalates with a unique
 fluorite topology.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2467
_journal_page_last               2469
_journal_paper_doi               10.1039/b701200d
_journal_year                    2007
_chemical_formula_sum            'C19 H10 Cd2 F6 O10'
_chemical_formula_weight         737.07
_chemical_name_systematic
;
?
;
_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                 90.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.483(5)
_cell_length_b                   7.7834(16)
_cell_length_c                   10.488(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     1998.4(7)
_computing_molecular_graphics    Shelxtl
_computing_publication_material  Shelxtl
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_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  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9339
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    2.246
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.774
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.0046(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0563P)²+2.1735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                2198
_reflns_number_total             2274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701200d.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7101987
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.233834(7) 0.08993(2) 0.646733(17) 0.01711(14) Uani 1 1 d .
C1 C 0.36462(9) 0.0143(3) 0.3755(2) 0.0156(4) Uani 1 1 d .
C2 C 0.36364(10) -0.1423(3) 0.3098(2) 0.0166(4) Uani 1 1 d .
C3 C 0.40268(10) -0.1731(3) 0.2183(2) 0.0230(5) Uani 1 1 d .
H3 H 0.4008 -0.2731 0.1700 0.028 Uiso 1 1 calc R
C4 C 0.44449(12) -0.0572(4) 0.1976(3) 0.0222(5) Uani 1 1 d .
H4 H 0.4700 -0.0795 0.1348 0.027 Uiso 1 1 calc R
C5 C 0.44873(10) 0.0931(3) 0.2703(3) 0.0152(5) Uani 1 1 d .
C6 C 0.40726(10) 0.1318(3) 0.3544(2) 0.0157(4) Uani 1 1 d .
H6 H 0.4076 0.2364 0.3973 0.019 Uiso 1 1 calc R
C7 C 0.32102(10) 0.0626(3) 0.4676(2) 0.0172(5) Uani 1 1 d .
C8 C 0.32279(10) -0.2833(3) 0.3307(2) 0.0167(4) Uani 1 1 d .
C9 C 0.5000 0.2074(4) 0.2500 0.0146(6) Uani 1 2 d S
C10 C 0.48766(10) 0.3238(3) 0.1335(2) 0.0211(5) Uani 1 1 d .
F1 F 0.48455(7) 0.2307(2) 0.02723(14) 0.0335(4) Uani 1 1 d .
F2 F 0.52579(8) 0.4442(3) 0.1167(2) 0.0331(4) Uani 1 1 d .
F3 F 0.44007(8) 0.4053(2) 0.1446(2) 0.0322(5) Uani 1 1 d .
O1 O 0.30948(8) 0.2188(3) 0.48253(19) 0.0224(4) Uani 1 1 d .
O2 O 0.29672(9) -0.0547(3) 0.5287(2) 0.0300(5) Uani 1 1 d .
O3 O 0.33600(9) -0.4042(2) 0.4025(2) 0.0264(5) Uani 1 1 d .
O4 O 0.27892(8) -0.2858(2) 0.26625(19) 0.0226(4) Uani 1 1 d .
O1W O 0.17900(10) 0.1408(4) 0.8237(2) 0.0403(6) Uani 1 1 d .
H1WA H 0.1851 0.0545 0.8660 0.048 Uiso 1 1 d R
H1WB H 0.1823 0.2274 0.8677 0.048 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Cd1 O1 96.35(9) 6_556 7_556
O4 Cd1 O2 107.81(8) 6_556 .
O1 Cd1 O2 108.24(8) 7_556 .
O4 Cd1 O3 155.56(8) 6_556 7_546
O1 Cd1 O3 86.42(7) 7_556 7_546
O2 Cd1 O3 94.19(8) . 7_546
O4 Cd1 O1W 74.11(8) 6_556 .
O1 Cd1 O1W 95.43(9) 7_556 .
O2 Cd1 O1W 155.68(10) . .
O3 Cd1 O1W 81.46(9) 7_546 .
O4 Cd1 O4 119.26(3) 6_556 7_546
O1 Cd1 O4 139.70(8) 7_556 7_546
O2 Cd1 O4 79.83(7) . 7_546
O3 Cd1 O4 53.32(7) 7_546 7_546
O1W Cd1 O4 78.43(8) . 7_546
C2 C1 C6 119.8(2) . .
C2 C1 C7 121.9(2) . .
C6 C1 C7 118.3(2) . .
C3 C2 C1 119.0(2) . .
C3 C2 C8 116.2(2) . .
C1 C2 C8 124.9(2) . .
C4 C3 C2 121.0(2) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C5 120.6(2) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C6 C5 C4 118.6(2) . .
C6 C5 C9 124.1(2) . .
C4 C5 C9 117.3(2) . .
C5 C6 C1 120.6(2) . .
C5 C6 H6 119.7 . .
C1 C6 H6 119.7 . .
O1 C7 O2 121.7(2) . .
O1 C7 C1 119.1(2) . .
O2 C7 C1 119.3(2) . .
O3 C8 O4 121.7(2) . .
O3 C8 C2 118.2(2) . .
O4 C8 C2 119.8(2) . .
C10 C9 C10 108.3(3) 2_655 .
C10 C9 C5 107.04(13) 2_655 2_655
C10 C9 C5 112.14(13) . 2_655
C10 C9 C5 112.14(13) 2_655 .
C10 C9 C5 107.04(13) . .
C5 C9 C5 110.2(2) 2_655 .
F1 C10 F3 106.9(2) . .
F1 C10 F2 107.7(2) . .
F3 C10 F2 106.9(2) . .
F1 C10 C9 110.6(2) . .
F3 C10 C9 111.82(18) . .
F2 C10 C9 112.7(2) . .
C7 O1 Cd1 131.60(18) . 7_556
C7 O2 Cd1 104.07(18) . .
C8 O3 Cd1 98.80(17) . 7_546
C8 O4 Cd1 134.05(16) . 6
C8 O4 Cd1 85.98(14) . 7_546
Cd1 O4 Cd1 139.76(8) 6 7_546
Cd1 O1W H1WA 100.9 . .
Cd1 O1W H1WB 122.2 . .
H1WA O1W H1WB 110.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.2533(19) 6_556
Cd1 O1 2.268(2) 7_556
Cd1 O2 2.284(2) .
Cd1 O3 2.293(2) 7_546
Cd1 O1W 2.338(2) .
Cd1 O4 2.5579(19) 7_546
C1 C2 1.400(3) .
C1 C6 1.407(3) .
C1 C7 1.497(3) .
C2 C3 1.384(3) .
C2 C8 1.503(3) .
C3 C4 1.383(4) .
C3 H3 0.9300 .
C4 C5 1.399(3) .
C4 H4 0.9300 .
C5 C6 1.387(3) .
C5 C9 1.555(3) .
C6 H6 0.9300 .
C7 O1 1.258(3) .
C7 O2 1.268(3) .
C8 O3 1.245(3) .
C8 O4 1.262(3) .
C9 C10 1.548(3) 2_655
C9 C10 1.548(3) .
C9 C5 1.555(3) 2_655
C10 F1 1.331(3) .
C10 F3 1.333(3) .
C10 F2 1.336(3) .
O1 Cd1 2.268(2) 7_556
O3 Cd1 2.293(2) 7_546
O4 Cd1 2.2533(19) 6
O4 Cd1 2.5579(19) 7_546
O1W H1WA 0.8172 .
O1W H1WB 0.8207 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 -4.7(4) . .
C7 C1 C2 C3 174.7(2) . .
C6 C1 C2 C8 175.4(2) . .
C7 C1 C2 C8 -5.2(4) . .
C1 C2 C3 C4 4.6(4) . .
C8 C2 C3 C4 -175.4(2) . .
C2 C3 C4 C5 0.9(5) . .
C3 C4 C5 C6 -6.3(4) . .
C3 C4 C5 C9 174.2(2) . .
C4 C5 C6 C1 6.2(4) . .
C9 C5 C6 C1 -174.4(2) . .
C2 C1 C6 C5 -0.8(4) . .
C7 C1 C6 C5 179.8(2) . .
C2 C1 C7 O1 -150.1(2) . .
C6 C1 C7 O1 29.3(3) . .
C2 C1 C7 O2 30.0(4) . .
C6 C1 C7 O2 -150.6(3) . .
C3 C2 C8 O3 83.0(3) . .
C1 C2 C8 O3 -97.0(3) . .
C3 C2 C8 O4 -89.8(3) . .
C1 C2 C8 O4 90.2(3) . .
C6 C5 C9 C10 23.4(3) . 2_655
C4 C5 C9 C10 -157.2(2) . 2_655
C6 C5 C9 C10 -95.3(3) . .
C4 C5 C9 C10 84.1(3) . .
C6 C5 C9 C5 142.5(3) . 2_655
C4 C5 C9 C5 -38.08(19) . 2_655
C10 C9 C10 F1 171.0(2) 2_655 .
C5 C9 C10 F1 53.1(2) 2_655 .
C5 C9 C10 F1 -67.8(2) . .
C10 C9 C10 F3 -69.93(18) 2_655 .
C5 C9 C10 F3 172.2(2) 2_655 .
C5 C9 C10 F3 51.2(3) . .
C10 C9 C10 F2 50.49(17) 2_655 .
C5 C9 C10 F2 -67.4(3) 2_655 .
C5 C9 C10 F2 171.6(2) . .
O2 C7 O1 Cd1 -109.0(3) . 7_556
C1 C7 O1 Cd1 71.1(3) . 7_556
O1 C7 O2 Cd1 2.0(3) . .
C1 C7 O2 Cd1 -178.07(18) . .
O4 Cd1 O2 C7 -56.5(2) 6_556 .
O1 Cd1 O2 C7 46.7(2) 7_556 .
O3 Cd1 O2 C7 134.28(19) 7_546 .
O1W Cd1 O2 C7 -147.2(2) . .
O4 Cd1 O2 C7 -174.2(2) 7_546 .
O4 C8 O3 Cd1 5.0(3) . 7_546
C2 C8 O3 Cd1 -167.65(17) . 7_546
O3 C8 O4 Cd1 170.88(19) . 6
C2 C8 O4 Cd1 -16.6(3) . 6
O3 C8 O4 Cd1 -4.5(2) . 7_546
C2 C8 O4 Cd1 168.1(2) . 7_546
