#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:23:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/01/7210198.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_7210198
loop_
_publ_author_name
'Li, Meng-Yuan'
'Sevov, Slavi C.'
_publ_section_title
;
 Mellitate-based coordination polymers with a recurring motif: controlling
 dimensionality with secondary ligands
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              5107
_journal_paper_doi               10.1039/c3ce40442k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C11 H11.5 Co N O9.27'
_chemical_formula_weight         364.39
_chemical_name_common            Co-bpy-mellitate
_chemical_name_systematic
;
?
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   32.197(4)
_cell_length_b                   15.2214(16)
_cell_length_c                   11.3816(12)
_cell_measurement_reflns_used    4416
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.91
_cell_measurement_theta_min      2.32
_cell_volume                     5577.9(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL-V5.1'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0696
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31559
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.281
_exptl_absorpt_correction_T_max  0.9225
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R.H. (1995) Acta Cryst. A51, 33-38'
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2970
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0353
_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)+(0.0433P)²+16.8121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                2354
_reflns_number_total             2949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40442k.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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:

'_exptl_crystal_density_meas' value 'not measured' 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_cell_volume        5578.0(11)
_cod_original_sg_symbol_H-M      'C mca'
_cod_database_code               7210198
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-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 0.36101(3) 0.20680(4) 0.01142(14) Uani 1 2 d S
Co2 Co 0.119049(16) 0.5000 0.5000 0.00941(14) Uani 1 2 d S
O1 O 0.06414(6) 0.34757(12) 0.22601(16) 0.0129(4) Uani 1 1 d .
O2 O 0.13148(6) 0.32215(12) 0.20133(17) 0.0127(4) Uani 1 1 d .
H2 H 0.1269 0.2834 0.2523 0.019 Uiso 1 1 calc R
O3 O 0.11860(6) 0.50672(12) 0.31845(16) 0.0146(4) Uani 1 1 d .
O4 O 0.06331(6) 0.58976(13) 0.27256(16) 0.0170(4) Uani 1 1 d .
O5 O 0.12962(6) 0.30062(12) -0.15541(17) 0.0143(4) Uani 1 1 d .
O6 O 0.07799(6) 0.26488(12) -0.03169(17) 0.0158(4) Uani 1 1 d .
O1W O 0.0000 0.4235(2) 0.3637(3) 0.0182(6) Uani 1 2 d S
O2W O 0.0000 0.22947(19) 0.2701(3) 0.0191(7) Uani 1 2 d S
O3W O 0.0000 0.3194(2) 0.0381(3) 0.0270(8) Uani 1 2 d S
O4W O 0.0000 0.4908(2) 0.1324(3) 0.0281(8) Uani 1 2 d S
O5W O 0.06967(6) 0.59340(13) 0.50443(18) 0.0117(4) Uani 1 1 d .
H5WA H 0.0755(11) 0.640(2) 0.526(3) 0.017 Uiso 1 1 d .
H5WB H 0.0640(11) 0.595(2) 0.441(3) 0.017 Uiso 1 1 d .
O6W O 0.2124(7) 0.4091(13) 0.8173(18) 0.125(10) Uiso 0.266(14) 1 d P
N1 N 0.16633(7) 0.59812(16) 0.5075(2) 0.0170(5) Uani 1 1 d .
C1 C 0.09754(8) 0.36216(17) 0.1766(2) 0.0095(5) Uani 1 1 d .
C2 C 0.09381(8) 0.54166(17) 0.2473(2) 0.0105(5) Uani 1 1 d .
C3 C 0.10282(8) 0.31755(17) -0.0776(2) 0.0107(5) Uani 1 1 d .
C4 C 0.10048(8) 0.43284(17) 0.0835(2) 0.0087(5) Uani 1 1 d .
C5 C 0.09992(8) 0.52030(17) 0.1191(2) 0.0104(5) Uani 1 1 d .
C6 C 0.10138(8) 0.41204(17) -0.0363(2) 0.0098(5) Uani 1 1 d .
C7 C 0.16944(11) 0.6588(2) 0.4268(4) 0.0466(12) Uani 1 1 d .
H7A H 0.1485 0.6616 0.3682 0.056 Uiso 1 1 calc R
C8 C 0.20142(11) 0.7193(3) 0.4216(4) 0.0536(13) Uani 1 1 d .
H8A H 0.2016 0.7622 0.3610 0.064 Uiso 1 1 calc R
C9 C 0.23255(9) 0.7182(2) 0.5018(3) 0.0227(7) Uani 1 1 d .
C10 C 0.22813(14) 0.6571(3) 0.5892(3) 0.0609(15) Uani 1 1 d .
H10A H 0.2481 0.6545 0.6507 0.073 Uiso 1 1 calc R
C11 C 0.19528(13) 0.5993(3) 0.5893(3) 0.0517(13) Uani 1 1 d .
H11A H 0.1934 0.5581 0.6517 0.062 Uiso 1 1 calc R
H1WA H -0.0199(14) 0.422(3) 0.405(4) 0.078 Uiso 1 1 d .
H2WA H -0.0198(15) 0.202(3) 0.261(4) 0.078 Uiso 1 1 d .
H3WA H 0.0204(16) 0.298(3) 0.008(4) 0.078 Uiso 1 1 d .
H4WA H -0.0172(15) 0.517(3) 0.159(5) 0.078 Uiso 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'
N N 0.0061 0.0033 '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'
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
O3W Co1 O1W 170.20(14) . .
O3W Co1 O1 93.95(5) . .
O1W Co1 O1 87.34(5) . .
O3W Co1 O1 93.95(5) . 12
O1W Co1 O1 87.34(5) . 12
O1 Co1 O1 163.50(10) . 12
O3W Co1 O2W 91.54(14) . .
O1W Co1 O2W 98.26(13) . .
O1 Co1 O2W 82.66(5) . .
O1 Co1 O2W 82.66(5) 12 .
O3W Co1 O4W 85.03(15) . .
O1W Co1 O4W 85.18(14) . .
O1 Co1 O4W 97.55(5) . .
O1 Co1 O4W 97.55(5) 12 .
O2W Co1 O4W 176.57(14) . .
O3 Co2 O3 179.20(11) . 4_566
O3 Co2 O5W 90.24(8) . 4_566
O3 Co2 O5W 89.16(8) 4_566 4_566
O3 Co2 O5W 89.17(7) . .
O3 Co2 O5W 90.24(8) 4_566 .
O5W Co2 O5W 83.65(11) 4_566 .
O3 Co2 N1 89.98(8) . 4_566
O3 Co2 N1 90.59(8) 4_566 4_566
O5W Co2 N1 93.68(8) 4_566 4_566
O5W Co2 N1 177.19(9) . 4_566
O3 Co2 N1 90.59(8) . .
O3 Co2 N1 89.98(8) 4_566 .
O5W Co2 N1 177.19(9) 4_566 .
O5W Co2 N1 93.68(8) . .
N1 Co2 N1 89.00(13) 4_566 .
C1 O1 Co1 142.88(18) . .
C2 O3 Co2 132.05(18) . .
C7 N1 C11 115.6(3) . .
C7 N1 Co2 121.4(2) . .
C11 N1 Co2 122.8(2) . .
O1 C1 O2 123.9(2) . .
O1 C1 C4 120.1(2) . .
O2 C1 C4 116.0(2) . .
O3 C2 O4 126.5(3) . .
O3 C2 C5 116.7(2) . .
O4 C2 C5 116.7(2) . .
O6 C3 O5 126.9(2) . .
O6 C3 C6 117.5(2) . .
O5 C3 C6 115.6(2) . .
C5 C4 C6 120.0(2) . .
C5 C4 C1 118.4(2) . .
C6 C4 C1 121.5(2) . .
C4 C5 C6 120.6(2) . 4_565
C4 C5 C2 119.3(2) . .
C6 C5 C2 119.9(2) 4_565 .
C5 C6 C4 119.3(2) 4_565 .
C5 C6 C3 119.5(2) 4_565 .
C4 C6 C3 121.2(2) . .
N1 C7 C8 123.9(3) . .
C9 C8 C7 120.9(3) . .
C8 C9 C10 114.9(3) . .
C8 C9 C9 122.2(4) . 13_566
C10 C9 C9 122.8(4) . 13_566
C9 C10 C11 121.0(3) . .
N1 C11 C10 123.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3W 2.022(3) .
Co1 O1W 2.023(3) .
Co1 O1 2.0869(18) .
Co1 O1 2.0870(18) 12
Co1 O2W 2.128(3) .
Co1 O4W 2.149(3) .
Co2 O3 2.0689(19) .
Co2 O3 2.0689(19) 4_566
Co2 O5W 2.133(2) 4_566
Co2 O5W 2.133(2) .
Co2 N1 2.134(2) 4_566
Co2 N1 2.134(2) .
O1 C1 1.233(3) .
O2 C1 1.282(3) .
O3 C2 1.256(3) .
O4 C2 1.258(3) .
O5 C3 1.263(3) .
O6 C3 1.247(3) .
N1 C7 1.307(4) .
N1 C11 1.318(4) .
C1 C4 1.513(4) .
C2 C5 1.508(4) .
C3 C6 1.514(4) .
C4 C5 1.391(4) .
C4 C6 1.401(4) .
C5 C6 1.396(4) 4_565
C6 C5 1.396(4) 4_565
C7 C8 1.382(5) .
C8 C9 1.356(5) .
C9 C10 1.370(5) .
C9 C9 1.483(6) 13_566
C10 C11 1.375(5) .
