#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:51:47 +0100 (jue 24 de mar de 2016) $
#$Revision: 179543 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/12/4501254.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_4501254
loop_
_publ_author_name
'Seidel, Christiane'
'Ahlers, Ruth'
'Ruschewitz, Uwe'
_publ_section_title
;
 Coordination Polymers with Tetrafluoroterephthalate as Bridging Ligand
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5053
_journal_paper_doi               10.1021/cg200974h
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C8 H8 Co F4 O8'
_chemical_formula_sum            'C8 H8 Co F4 O8'
_chemical_formula_weight         367.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.66(3)
_cell_angle_beta                 88.67(3)
_cell_angle_gamma                76.90(3)
_cell_formula_units_Z            1
_cell_length_a                   5.1691(13)
_cell_length_b                   6.4094(16)
_cell_length_c                   9.396(3)
_cell_measurement_reflns_used    1299
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.3
_cell_measurement_theta_min      3.8
_cell_volume                     289.09(15)
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_measurement_method       'φ 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  0.1336
_diffrn_reflns_av_sigmaI/netI    0.1080
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3479
_diffrn_reflns_theta_full        28.09
_diffrn_reflns_theta_max         28.09
_diffrn_reflns_theta_min         3.42
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.582
_exptl_absorpt_correction_T_max  0.8439
_exptl_absorpt_correction_T_min  0.4862
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
(X-RED; Stoe & Cie, 2001; the crystal shape was optimized by 
X-SHAPE; Stoe & Cie, 1999) 
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             183
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.081
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1299
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0759
_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)+(0.1460P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2084
_reflns_number_gt                1065
_reflns_number_total             1299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200974h_si_004.cif
_cod_data_source_block           cs591a
_cod_original_cell_volume        289.08(13)
_cod_database_code               4501254
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Co1 Co 0.0000 0.0000 0.0000 0.0241(4) Uani 1 2 d S
F3 F 0.4555(7) 0.7171(5) -0.2903(3) 0.0365(7) Uani 1 1 d .
F4 F 0.7492(7) 0.8361(5) -0.5214(3) 0.0394(8) Uani 1 1 d .
O1A O 0.2250(7) 0.1573(5) -0.1728(4) 0.0277(7) Uani 1 1 d .
O1B O 0.0231(8) 0.5178(6) -0.2063(4) 0.0376(9) Uani 1 1 d .
O2 O 0.2763(8) -0.3028(5) 0.0141(4) 0.0327(8) Uani 1 1 d D
O3 O -0.2289(8) -0.0452(7) -0.1627(4) 0.0378(9) Uani 1 1 d D
C1 C 0.1829(9) 0.3648(7) -0.2393(5) 0.0251(9) Uani 1 1 d .
C2 C 0.3475(9) 0.4319(7) -0.3743(5) 0.0261(9) Uani 1 1 d .
C3 C 0.4717(10) 0.6073(7) -0.3925(5) 0.0289(10) Uani 1 1 d .
C4 C 0.6245(10) 0.6731(7) -0.5145(5) 0.0293(10) Uani 1 1 d .
H2A H 0.35(2) -0.33(2) -0.073(8) 0.15(5) Uiso 1 1 d D
H2B H 0.211(13) -0.417(8) 0.087(6) 0.048(19) Uiso 1 1 d D
H3A H -0.21(2) -0.187(8) -0.179(11) 0.10(3) Uiso 1 1 d D
H3B H -0.415(5) -0.028(14) -0.169(11) 0.07(3) Uiso 1 1 d D
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0256(6) 0.0208(5) 0.0192(5) 0.0033(3) 0.0013(3) -0.0044(3)
F3 0.049(2) 0.0352(15) 0.0265(14) -0.0075(12) 0.0090(12) -0.0160(13)
F4 0.051(2) 0.0350(15) 0.0364(16) -0.0065(12) 0.0108(14) -0.0257(13)
O1A 0.0290(19) 0.0219(14) 0.0249(16) 0.0040(12) 0.0087(12) -0.0071(12)
O1B 0.039(2) 0.0273(16) 0.038(2) -0.0014(14) 0.0153(16) -0.0040(14)
O2 0.035(2) 0.0212(15) 0.0314(18) 0.0001(13) 0.0104(14) 0.0027(13)
O3 0.031(2) 0.045(2) 0.038(2) -0.0149(17) -0.0065(15) -0.0060(15)
C1 0.022(2) 0.027(2) 0.022(2) 0.0015(16) 0.0018(16) -0.0088(16)
C2 0.026(2) 0.026(2) 0.0194(19) 0.0045(15) 0.0017(16) -0.0079(16)
C3 0.032(3) 0.0236(19) 0.025(2) 0.0008(16) -0.0022(17) -0.0050(16)
C4 0.030(3) 0.026(2) 0.026(2) 0.0051(17) -0.0019(17) -0.0123(17)
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'
O O 0.0106 0.0060 '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'
Co Co 0.3494 0.9721 '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
O3 Co1 O3 180.00(14) 2 .
O3 Co1 O2 88.89(16) 2 .
O3 Co1 O2 91.11(16) . .
O3 Co1 O2 91.11(16) 2 2
O3 Co1 O2 88.89(16) . 2
O2 Co1 O2 180.00(19) . 2
O3 Co1 O1A 88.04(15) 2 2
O3 Co1 O1A 91.96(15) . 2
O2 Co1 O1A 93.00(13) . 2
O2 Co1 O1A 87.00(13) 2 2
O3 Co1 O1A 91.96(15) 2 .
O3 Co1 O1A 88.04(15) . .
O2 Co1 O1A 87.00(13) . .
O2 Co1 O1A 93.00(13) 2 .
O1A Co1 O1A 180.0(3) 2 .
C1 O1A Co1 126.0(3) . .
Co1 O2 H2A 121(7) . .
Co1 O2 H2B 105(4) . .
H2A O2 H2B 120(8) . .
Co1 O3 H3A 123(6) . .
Co1 O3 H3B 128(6) . .
H3A O3 H3B 87(8) . .
O1B C1 O1A 127.1(4) . .
O1B C1 C2 117.3(4) . .
O1A C1 C2 115.6(4) . .
C3 C2 C4 117.2(4) . 2_664
C3 C2 C1 120.2(4) . .
C4 C2 C1 122.6(4) 2_664 .
F3 C3 C2 121.0(4) . .
F3 C3 C4 117.2(4) . .
C2 C3 C4 121.8(5) . .
F4 C4 C2 120.3(4) . 2_664
F4 C4 C3 118.7(5) . .
C2 C4 C3 121.0(4) 2_664 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.080(4) 2
Co1 O3 2.080(4) .
Co1 O2 2.103(3) .
Co1 O2 2.103(3) 2
Co1 O1A 2.115(3) 2
Co1 O1A 2.115(3) .
F3 C3 1.341(6) .
F4 C4 1.332(6) .
O1A C1 1.259(5) .
O1B C1 1.242(6) .
O2 H2A 0.95(2) .
O2 H2B 0.96(2) .
O3 H3A 0.95(2) .
O3 H3B 0.94(2) .
C1 C2 1.519(6) .
C2 C3 1.383(7) .
C2 C4 1.391(7) 2_664
C3 C4 1.391(7) .
C4 C2 1.391(7) 2_664
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2A F3 0.95(2) 2.05(5) 2.961(5) 160(11) 1_545
O2 H2A O1B 0.95(2) 2.64(14) 3.091(6) 109(10) 1_545
O3 H3A O1B 0.95(2) 2.09(6) 2.952(5) 150(9) 1_545
O3 H3A F3 0.95(2) 2.31(8) 2.954(5) 124(7) 1_445
O3 H3B O1A 0.94(2) 1.96(5) 2.818(5) 150(7) 1_455
O3 H3A F3 0.95(2) 2.31(8) 2.954(5) 124(7) 1_445
