#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:33:06 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/08/7040880.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_7040880
loop_
_publ_author_name
'Marri, Subba R.'
'Kumar, Jitendra'
'Panyarat, Kitt'
'Horike, Satoshi'
'Behera, J. N.'
_publ_section_title
;
 Kagome-type isostructural 3D-transition metal fluorosulfates with spin
 3/2 and 1: synthesis, structure and characterization.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17792
_journal_page_last               17797
_journal_paper_doi               10.1039/c6dt03173k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'Co F H3 O5 S'
_chemical_formula_weight         193.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-31 deposited with the CCDC.
2016-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.1891(6)
_cell_length_b                   10.6850(6)
_cell_length_c                   6.6081(3)
_cell_measurement_reflns_used    1429
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.6
_cell_measurement_theta_min      3.1
_cell_volume                     931.25(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14909
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    4.087
_exptl_absorpt_correction_T_max  0.527
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    2.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.808
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       0.0229(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.408
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1429
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.477
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0541
_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)+(0.0000P)²+12.5013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                1356
_reflns_number_total             1429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03173k2.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040880--7040881.cif.
;
_cod_database_code               7040880
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, -y, z'
'-x, -y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'
'x-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.0000 0.0000 0.0114(3) Uani 1 2 d S . .
Co2 Co 0.62689(8) 0.2500 0.2500 0.0102(3) Uani 1 2 d S . .
S1 S 0.57006(14) 0.2500 -0.2500 0.0116(4) Uani 1 2 d S . .
S2 S 0.7500 0.0000 0.0874(3) 0.0105(4) Uani 1 2 d S . .
F1 F 0.5178(3) 0.1209(4) 0.2266(7) 0.0226(8) Uani 1 1 d . . .
O1 O 0.5030(3) 0.1430(4) -0.2081(7) 0.0171(9) Uani 1 1 d . . .
O2 O 0.6352(3) 0.2770(4) -0.0752(7) 0.0168(8) Uani 1 1 d . . .
O4 O 0.7345(3) 0.1097(4) 0.2202(7) 0.0192(9) Uani 1 1 d . . .
O3 O 0.6610(3) -0.0221(4) -0.0409(6) 0.0153(8) Uani 1 1 d . . .
O1WA O 0.3552(11) 0.1836(13) 0.442(2) 0.041(4) Uani 0.48(2) 1 d PD A 2
O1WB O 0.3680(10) 0.0716(14) 0.465(2) 0.045(4) Uani 0.52(2) 1 d PD A 1
H1A H 0.402(16) 0.130(7) 0.40(5) 0.25(16) Uiso 1 1 d D . .
H2A H 0.36(3) 0.136(5) 0.549(6) 0.6(5) Uiso 1 1 d D . .
H3A H 0.319(14) 0.117(3) 0.41(5) 0.4(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 0.0117(5) 0.0093(5) 0.0131(5) 0.0008(4) -0.0013(4) -0.0016(4)
Co2 0.0094(5) 0.0098(5) 0.0113(5) -0.0010(4) 0.000 0.000
S1 0.0126(8) 0.0111(8) 0.0110(8) 0.0013(7) 0.000 0.000
S2 0.0094(7) 0.0111(8) 0.0110(7) 0.000 0.000 0.0022(6)
F1 0.0191(16) 0.0195(18) 0.029(2) -0.0083(16) 0.0060(16) -0.0085(14)
O1 0.020(2) 0.0168(19) 0.014(2) 0.0072(16) -0.0041(16) -0.0065(16)
O2 0.0177(19) 0.021(2) 0.0122(18) -0.0003(16) -0.0019(15) -0.0036(16)
O4 0.021(2) 0.0174(19) 0.019(2) -0.0073(17) -0.0037(17) 0.0088(17)
O3 0.0088(16) 0.021(2) 0.0167(19) -0.0036(16) -0.0030(14) -0.0003(15)
O1WA 0.039(7) 0.043(8) 0.042(8) -0.002(6) 0.009(6) -0.016(6)
O1WB 0.037(7) 0.060(10) 0.038(7) -0.006(6) 0.009(6) -0.007(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 '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'
Co Co 0.3494 0.9721 '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'
S S 0.1246 0.1234 '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
F1 Co1 F1 180.0(2) 5_655 .
F1 Co1 O1 88.94(17) 5_655 .
F1 Co1 O1 91.06(17) . .
F1 Co1 O1 91.06(17) 5_655 5_655
F1 Co1 O1 88.94(17) . 5_655
O1 Co1 O1 180.00(17) . 5_655
F1 Co1 O3 87.18(15) 5_655 .
F1 Co1 O3 92.82(15) . .
O1 Co1 O3 88.77(17) . .
O1 Co1 O3 91.23(17) 5_655 .
F1 Co1 O3 92.82(15) 5_655 5_655
F1 Co1 O3 87.18(15) . 5_655
O1 Co1 O3 91.23(17) . 5_655
O1 Co1 O3 88.77(17) 5_655 5_655
O3 Co1 O3 180.00(4) . 5_655
F1 Co2 F1 88.0(2) . 2
F1 Co2 O4 177.05(17) . 2
F1 Co2 O4 89.21(17) 2 2
F1 Co2 O4 89.21(17) . .
F1 Co2 O4 177.05(17) 2 .
O4 Co2 O4 93.6(3) 2 .
F1 Co2 O2 91.23(18) . 2
F1 Co2 O2 92.94(17) 2 2
O4 Co2 O2 88.13(17) 2 2
O4 Co2 O2 87.91(17) . 2
F1 Co2 O2 92.94(17) . .
F1 Co2 O2 91.23(18) 2 .
O4 Co2 O2 87.91(17) 2 .
O4 Co2 O2 88.13(17) . .
O2 Co2 O2 174.2(2) 2 .
O2 S1 O2 108.4(4) . 2_554
O2 S1 O1 110.9(2) . .
O2 S1 O1 110.3(3) 2_554 .
O2 S1 O1 110.3(3) . 2_554
O2 S1 O1 110.9(2) 2_554 2_554
O1 S1 O1 106.1(4) . 2_554
O3 S2 O3 109.4(4) . 4_655
O3 S2 O4 109.0(3) . 4_655
O3 S2 O4 111.1(2) 4_655 4_655
O3 S2 O4 111.1(2) . .
O3 S2 O4 109.0(3) 4_655 .
O4 S2 O4 107.2(4) 4_655 .
Co1 F1 Co2 126.2(2) . .
S1 O1 Co1 135.6(3) . .
S1 O2 Co2 136.3(3) . .
S2 O4 Co2 136.4(3) . .
S2 O3 Co1 134.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 F1 1.991(4) 5_655
Co1 F1 1.991(4) .
Co1 O1 2.056(4) .
Co1 O1 2.056(4) 5_655
Co1 O3 2.154(4) .
Co1 O3 2.154(4) 5_655
Co2 F1 1.999(4) .
Co2 F1 1.999(4) 2
Co2 O4 2.073(4) 2
Co2 O4 2.073(4) .
Co2 O2 2.171(4) 2
Co2 O2 2.171(4) .
S1 O2 1.468(4) .
S1 O2 1.468(4) 2_554
S1 O1 1.472(4) .
S1 O1 1.472(4) 2_554
S2 O3 1.467(4) .
S2 O3 1.467(4) 4_655
S2 O4 1.479(4) 4_655
S2 O4 1.479(4) .
