#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/66/7026688.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_7026688
loop_
_publ_author_name
'Nadeem, Muhammad Arif'
'Bhadbhade, Mohan'
'Stride, John Arron'
_publ_section_title
;
 Four new coordination polymers constructed from benzene tricarboxylic
 acid: synthesis, crystal structure, thermal and magnetic properties.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9860
_journal_page_last               9865
_journal_paper_doi               10.1039/c0dt00600a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C9 H14 Co1.5 F O12'
_chemical_formula_weight         421.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 111.889(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4095(19)
_cell_length_b                   12.9460(10)
_cell_length_c                   6.5020(5)
_cell_measurement_reflns_used    2123
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.129
_cell_measurement_theta_min      2.502
_cell_volume                     1359.8(2)
_computing_cell_refinement
;
APEX2(Bruker, 2007, Bruker AXS Inc.,Madison, USA)
;
_computing_data_collection
;
APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA)
;
_computing_data_reduction
;
APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA)
;
_computing_molecular_graphics    'SHELXTL-Plus. Sheldrick, G. M. (2008)'
_computing_structure_refinement  'SHELXL-97. Sheldrick, G. M. (2008)'
_computing_structure_solution    'SHELXS-97. Sheldrick, G. M. (2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker kappa APEXII CCD Area Detector'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4416
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.932
_exptl_absorpt_correction_T_max  0.9355
_exptl_absorpt_correction_T_min  0.8199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            'Light pink'
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thin plates'
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.781
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2325
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.779
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0398
_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)+(0.1000P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                2210
_reflns_number_total             2325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00600a.txt
_cod_data_source_block           arif48c2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'const' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C9 H14 Co1.50 F O12'
_cod_database_code               7026688
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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 -0.19923(7) 0.0000 0.0149(3) Uani 1 2 d S
O1W O 0.2352(2) 0.5804(3) -0.0295(6) 0.0196(8) Uani 1 1 d D
H1O1 H 0.187(3) 0.577(7) -0.174(6) 0.060 Uiso 1 1 d D
H2O1 H 0.243(5) 0.656(7) -0.039(15) 0.060 Uiso 1 1 d .
O2W O 0.2781(2) 0.4515(3) 0.6052(6) 0.0211(8) Uani 1 1 d .
H2O2 H 0.3195 0.4800 0.7003 0.032 Uiso 1 1 calc R
H1O2 H 0.258(4) 0.398(6) 0.626(10) 0.024(18) Uiso 1 1 d .
O3W O 0.1778(2) 0.6196(3) 0.3415(7) 0.0158(8) Uani 1 1 d .
H1O3 H 0.209(5) 0.661(7) 0.378(14) 0.05(3) Uiso 1 1 d .
O4W O 0.3406(2) 0.4026(3) 0.2487(6) 0.0169(8) Uani 1 1 d D
H1O4 H 0.374(4) 0.412(6) 0.154(9) 0.033(16) Uiso 1 1 d D
H2O4 H 0.293(3) 0.354(5) 0.190(11) 0.05(2) Uiso 1 1 d D
C1A C 0.4268(3) 0.7768(4) 0.4609(8) 0.0122(10) Uani 1 1 d .
C2A C 0.4264(3) 0.8836(4) 0.4598(8) 0.0122(10) Uani 1 1 d .
H2A H 0.3761 0.9201 0.4318 0.015 Uiso 1 1 calc R
C3A C 0.5000 0.9376(6) 0.5000 0.0128(13) Uani 1 2 d SU
C6A C 0.5000 0.7229(5) 0.5000 0.0121(13) Uani 1 2 d S
H6A H 0.5000 0.6495 0.5000 0.015 Uiso 1 2 calc SR
C7A C 0.3491(3) 0.7153(4) 0.4228(7) 0.0111(9) Uani 1 1 d .
C8A C 0.5000 1.0536(6) 0.5000 0.0148(14) Uani 1 2 d SU
O1A O 0.3534(2) 0.6189(3) 0.4024(6) 0.0160(8) Uani 1 1 d .
O2A O 0.2851(2) 0.7621(3) 0.4177(6) 0.0184(8) Uani 1 1 d .
O3A O 0.4314(3) 1.0999(3) 0.4369(7) 0.0253(10) Uani 1 1 d .
Co2 Co 0.25834(4) 0.51368(5) 0.28599(10) 0.0119(2) Uani 1 1 d .
O5 O 0.0572(2) -0.2044(3) 0.3510(6) 0.0222(8) Uani 1 1 d .
O6W O 0.0844(3) -0.2950(4) -0.0380(7) 0.0317(11) Uani 1 1 d D
H1O6 H 0.073(3) -0.326(4) -0.182(10) 0.012(14) Uiso 1 1 d .
H2O6 H 0.098(5) -0.343(5) 0.091(9) 0.060 Uiso 1 1 d D
C1B C 0.0742(3) 0.2690(4) 0.0429(8) 0.0143(11) Uani 1 1 d .
C2B C 0.0731(3) 0.1617(4) 0.0393(8) 0.0111(10) Uani 1 1 d .
H2B H 0.1230 0.1249 0.0639 0.013 Uiso 1 1 calc R
C3B C 0.0000 0.1075(5) 0.0000 0.0136(15) Uani 1 2 d S
C6B C 0.0000 0.3233(6) 0.0000 0.0131(14) Uani 1 2 d S
H6B H 0.0000 0.3967 0.0000 0.016 Uiso 1 2 calc SR
C7B C 0.1554(3) 0.3253(4) 0.0969(7) 0.0125(10) Uani 1 1 d .
C8B C 0.0000 -0.0053(6) 0.0000 0.0145(16) Uani 1 2 d S
O1B O 0.1574(2) 0.4185(3) 0.1476(6) 0.0151(8) Uani 1 1 d .
O2B O 0.2161(2) 0.2742(3) 0.0895(6) 0.0180(8) Uani 1 1 d .
O3B O 0.0656(2) -0.0564(3) 0.0233(6) 0.0166(8) Uani 1 1 d .
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
O6W Co1 O6W 103.7(3) 2 .
O6W Co1 O5 92.38(16) 2 2
O6W Co1 O5 85.40(16) . 2
O6W Co1 O5 85.40(16) 2 .
O6W Co1 O5 92.38(16) . .
O5 Co1 O5 176.4(2) 2 .
O6W Co1 O3B 156.51(17) 2 .
O6W Co1 O3B 98.37(18) . .
O5 Co1 O3B 97.28(15) 2 .
O5 Co1 O3B 85.82(15) . .
O6W Co1 O3B 98.37(18) 2 2
O6W Co1 O3B 156.51(17) . 2
O5 Co1 O3B 85.82(15) 2 2
O5 Co1 O3B 97.28(15) . 2
O3B Co1 O3B 61.3(2) . 2
O6W Co1 C8B 128.14(15) 2 .
O6W Co1 C8B 128.14(15) . .
O5 Co1 C8B 91.80(11) 2 .
O5 Co1 C8B 91.80(11) . .
O3B Co1 C8B 30.64(10) . .
O3B Co1 C8B 30.64(10) 2 .
C2A C1A C6A 120.4(5) . .
C2A C1A C7A 121.6(5) . .
C6A C1A C7A 118.0(5) . .
C1A C2A C3A 119.7(5) . .
C2A C3A C2A 120.0(7) . 2_656
C2A C3A C8A 120.0(3) . .
C2A C3A C8A 120.0(3) 2_656 .
C1A C6A C1A 119.7(6) 2_656 .
O2A C7A O1A 124.1(5) . .
O2A C7A C1A 118.8(4) . .
O1A C7A C1A 117.0(4) . .
O3A C8A O3A 123.2(7) 2_656 .
O3A C8A C3A 118.4(3) 2_656 .
O3A C8A C3A 118.4(3) . .
C7A O1A Co2 128.5(3) . .
O1A Co2 O1B 174.68(16) . .
O1A Co2 O3W 90.09(15) . .
O1B Co2 O3W 87.13(15) . .
O1A Co2 O4W 90.36(14) . .
O1B Co2 O4W 92.69(15) . .
O3W Co2 O4W 176.51(17) . .
O1A Co2 O1W 85.59(15) . .
O1B Co2 O1W 89.87(15) . .
O3W Co2 O1W 90.14(15) . .
O4W Co2 O1W 93.35(15) . .
O1A Co2 O2W 94.35(15) . .
O1B Co2 O2W 90.06(15) . .
O3W Co2 O2W 87.37(15) . .
O4W Co2 O2W 89.14(15) . .
O1W Co2 O2W 177.51(16) . .
C2B C1B C6B 119.4(5) . .
C2B C1B C7B 119.4(5) . .
C6B C1B C7B 121.1(5) . .
C1B C2B C3B 120.8(5) . .
C2B C3B C2B 119.4(7) . 2
C2B C3B C8B 120.3(3) . .
C2B C3B C8B 120.3(3) 2 .
C1B C6B C1B 120.0(7) 2 .
O1B C7B O2B 125.1(5) . .
O1B C7B C1B 117.4(4) . .
O2B C7B C1B 117.5(5) . .
O3B C8B O3B 117.7(6) 2 .
O3B C8B C3B 121.2(3) 2 .
O3B C8B C3B 121.2(3) . .
O3B C8B Co1 58.8(3) 2 .
O3B C8B Co1 58.8(3) . .
C3B C8B Co1 180.0 . .
C7B O1B Co2 129.1(3) . .
C8B O3B Co1 90.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O6W 2.008(4) 2
Co1 O6W 2.008(4) .
Co1 O5 2.124(4) 2
Co1 O5 2.124(4) .
Co1 O3B 2.148(4) .
Co1 O3B 2.148(4) 2
Co1 C8B 2.510(7) .
O1W Co2 2.121(4) .
O2W Co2 2.131(4) .
O3W Co2 2.088(4) .
O4W Co2 2.106(4) .
C1A C2A 1.382(8) .
C1A C6A 1.390(6) .
C1A C7A 1.510(7) .
C2A C3A 1.396(6) .
C3A C2A 1.396(6) 2_656
C3A C8A 1.502(10) .
C6A C1A 1.390(6) 2_656
C7A O2A 1.257(6) .
C7A O1A 1.261(6) .
C8A O3A 1.261(5) 2_656
C8A O3A 1.261(5) .
O1A Co2 2.057(3) .
Co2 O1B 2.058(4) .
C1B C2B 1.389(7) .
C1B C6B 1.404(6) .
C1B C7B 1.511(7) .
C2B C3B 1.392(6) .
C3B C2B 1.392(6) 2
C3B C8B 1.461(10) .
C6B C1B 1.404(6) 2
C7B O1B 1.247(7) .
C7B O2B 1.263(6) .
C8B O3B 1.279(5) 2
C8B O3B 1.279(5) .
