#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/21/7202157.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_7202157
loop_
_publ_author_name
'Wang, Hong'
'Wang, Yao-Yu'
'Yang, Guo-Ping'
'Wang, Cui-Juan'
'Wen, Gui-Lin'
'Shi, Qi-Zhen'
'Batten, Stuart R.'
_publ_section_title
;
 A series of intriguing metal--organic frameworks with
 3,3′,4,4′- benzophenonetetracarboxylic acid: structural
 adjustment and pH-dependence
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1583
_journal_paper_doi               10.1039/b805727c
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C14.5 H15 Co N O8'
_chemical_formula_weight         390.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 102.5100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9043(13)
_cell_length_b                   6.1361(5)
_cell_length_c                   16.1034(14)
_cell_measurement_reflns_used    2730
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.31
_cell_volume                     1534.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX-II (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7404
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  0.9126
_exptl_absorpt_correction_T_min  0.7879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2730
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0377
_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)+(0.0397P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                2088
_reflns_number_total             2730
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805727c.txt
_cod_data_source_block           5
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2/c
_cod_original_formula_sum        'C14.50 H15 Co N O8'
_cod_database_code               7202157
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.37430(2) 0.94408(6) 0.16933(3) 0.02423(15) Uani 1 1 d . . .
N1 N 0.25973(15) 1.1140(4) 0.09714(17) 0.0294(6) Uani 1 1 d . . .
O1 O 0.38554(18) 0.7613(4) 0.06446(18) 0.0397(6) Uani 1 1 d D . .
O2 O 0.45599(14) 1.1820(4) 0.14261(17) 0.0345(6) Uani 1 1 d D . .
O3 O 0.5000 0.7824(5) 0.2500 0.0267(7) Uani 1 2 d SD . .
O4 O 0.29735(12) 0.7089(3) 0.20218(14) 0.0311(5) Uani 1 1 d . . .
O5 O 0.38405(12) 0.5509(3) 0.31398(14) 0.0306(5) Uani 1 1 d . . .
O6 O 0.37627(12) 0.0944(3) 0.28367(14) 0.0298(5) Uani 1 1 d . . .
O7 O 0.35153(15) 0.0511(4) 0.41202(15) 0.0478(7) Uani 1 1 d . . .
O8 O 0.0000 0.7459(6) 0.2500 0.0909(19) Uani 1 2 d S . .
C1 C 0.1806(2) 1.0440(6) 0.0981(2) 0.0416(9) Uani 1 1 d . . .
H1A H 0.1746 0.9086 0.1220 0.050 Uiso 1 1 calc R . .
C2 C 0.1068(2) 1.1626(7) 0.0651(2) 0.0480(10) Uani 1 1 d . . .
H2 H 0.0531 1.1061 0.0671 0.058 Uiso 1 1 calc R . .
C3 C 0.1132(2) 1.3657(6) 0.0291(2) 0.0423(9) Uani 1 1 d . . .
C4 C 0.1947(2) 1.4339(6) 0.0262(3) 0.0481(10) Uani 1 1 d . . .
H4 H 0.2024 1.5655 0.0001 0.058 Uiso 1 1 calc R . .
C5 C 0.2649(2) 1.3088(6) 0.0615(2) 0.0420(9) Uani 1 1 d . . .
H5 H 0.3194 1.3629 0.0606 0.050 Uiso 1 1 calc R . .
C6 C 0.0396(2) 1.5132(8) -0.0035(3) 0.0543(11) Uani 1 1 d D . .
C7 C 0.31354(18) 0.5756(5) 0.2635(2) 0.0254(7) Uani 1 1 d . . .
C8 C 0.23730(17) 0.4434(5) 0.27666(19) 0.0224(7) Uani 1 1 d . . .
C9 C 0.15619(18) 0.5349(5) 0.2562(2) 0.0318(8) Uani 1 1 d . . .
H9 H 0.1499 0.6736 0.2324 0.038 Uiso 1 1 calc R . .
C10 C 0.08374(18) 0.4277(5) 0.2699(2) 0.0329(8) Uani 1 1 d . . .
C11 C 0.0000 0.5458(8) 0.2500 0.0447(14) Uani 1 2 d S . .
C12 C 0.09355(19) 0.2213(5) 0.3067(2) 0.0363(9) Uani 1 1 d . . .
H12 H 0.0457 0.1465 0.3164 0.044 Uiso 1 1 calc R . .
C13 C 0.17387(19) 0.1282(5) 0.3287(2) 0.0318(8) Uani 1 1 d . . .
H13 H 0.1801 -0.0088 0.3539 0.038 Uiso 1 1 calc R . .
C14 C 0.24599(18) 0.2365(5) 0.3136(2) 0.0236(7) Uani 1 1 d . . .
C15 C 0.33117(19) 0.1206(5) 0.3379(2) 0.0255(7) Uani 1 1 d . . .
O9 O 0.45427(16) 0.7161(5) 0.47285(17) 0.0417(6) Uani 1 1 d D . .
H1B H 0.368(3) 0.817(7) 0.0175(15) 0.085(18) Uiso 1 1 d D . .
H2B H 0.453(2) 1.231(6) 0.0945(11) 0.056(13) Uiso 1 1 d D . .
H9B H 0.434(3) 0.615(5) 0.442(2) 0.088(18) Uiso 1 1 d D . .
H1C H 0.4344(11) 0.745(6) 0.057(2) 0.055(13) Uiso 1 1 d D . .
H2C H 0.5062(10) 1.156(6) 0.165(2) 0.066(14) Uiso 1 1 d D . .
H9C H 0.429(2) 0.828(4) 0.454(2) 0.052(13) Uiso 1 1 d D . .
H6A H 0.040(3) 1.643(4) -0.019(4) 0.14(3) Uiso 1 1 d D . .
H3WA H 0.470(2) 0.705(5) 0.274(2) 0.068(14) Uiso 1 1 d 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
_geom_angle_publ_flag
O4 Co1 O6 88.78(8) . 1_565 ?
O4 Co1 O2 176.96(10) . . ?
O6 Co1 O2 88.92(9) 1_565 . ?
O4 Co1 O1 89.48(10) . . ?
O6 Co1 O1 171.51(10) 1_565 . ?
O2 Co1 O1 92.51(10) . . ?
O4 Co1 N1 89.85(9) . . ?
O6 Co1 N1 96.36(9) 1_565 . ?
O2 Co1 N1 92.37(10) . . ?
O1 Co1 N1 91.94(11) . . ?
O4 Co1 O3 92.55(8) . . ?
O6 Co1 O3 81.28(7) 1_565 . ?
O2 Co1 O3 85.14(9) . . ?
O1 Co1 O3 90.50(9) . . ?
N1 Co1 O3 176.59(10) . . ?
C1 N1 C5 116.1(3) . . ?
C1 N1 Co1 121.1(2) . . ?
C5 N1 Co1 122.0(2) . . ?
Co1 O1 H1B 117(3) . . ?
Co1 O1 H1C 116(3) . . ?
H1B O1 H1C 93(4) . . ?
Co1 O2 H2B 123(3) . . ?
Co1 O2 H2C 111(3) . . ?
H2B O2 H2C 110(4) . . ?
Co1 O3 Co1 130.16(13) 2_655 . ?
Co1 O3 H3WA 119(3) 2_655 . ?
Co1 O3 H3WA 90(3) . . ?
C7 O4 Co1 129.00(19) . . ?
C15 O6 Co1 141.41(19) . 1_545 ?
N1 C1 C2 123.4(3) . . ?
N1 C1 H1A 118.3 . . ?
C2 C1 H1A 118.3 . . ?
C1 C2 C3 120.0(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 116.3(3) . . ?
C4 C3 C6 118.7(4) . . ?
C2 C3 C6 125.0(3) . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 123.9(3) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C6 C6 C3 126.8(6) 3_585 . ?
C6 C6 H6A 103(4) 3_585 . ?
C3 C6 H6A 129(4) . . ?
O5 C7 O4 126.3(3) . . ?
O5 C7 C8 118.7(3) . . ?
O4 C7 C8 115.0(3) . . ?
C9 C8 C14 118.2(3) . . ?
C9 C8 C7 119.0(3) . . ?
C14 C8 C7 122.6(2) . . ?
C8 C9 C10 122.4(3) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C12 118.6(3) . . ?
C9 C10 C11 118.1(3) . . ?
C12 C10 C11 123.1(3) . . ?
O8 C11 C10 119.1(2) . . ?
O8 C11 C10 119.1(2) . 2 ?
C10 C11 C10 121.8(4) . 2 ?
C13 C12 C10 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C10 C12 H12 120.0 . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C8 119.9(3) . . ?
C13 C14 C15 117.3(3) . . ?
C8 C14 C15 122.8(2) . . ?
O7 C15 O6 123.7(3) . . ?
O7 C15 C14 116.4(3) . . ?
O6 C15 C14 119.8(3) . . ?
H9B O9 H9C 108(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4 2.035(2) . ?
Co1 O6 2.054(2) 1_565 ?
Co1 O2 2.061(2) . ?
Co1 O1 2.067(3) . ?
Co1 N1 2.200(2) . ?
Co1 O3 2.3544(13) . ?
N1 C1 1.333(4) . ?
N1 C5 1.336(4) . ?
O1 H1B 0.822(10) . ?
O1 H1C 0.820(10) . ?
O2 H2B 0.823(10) . ?
O2 H2C 0.819(10) . ?
O3 Co1 2.3544(13) 2_655 ?
O3 H3WA 0.825(10) . ?
O4 C7 1.265(4) . ?
O5 C7 1.244(3) . ?
O6 C15 1.255(3) . ?
O6 Co1 2.054(2) 1_545 ?
O7 C15 1.242(4) . ?
O8 C11 1.228(5) . ?
C1 C2 1.385(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.388(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(5) . ?
C3 C6 1.482(5) . ?
C4 C5 1.374(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C6 1.299(8) 3_585 ?
C6 H6A 0.837(19) . ?
C7 C8 1.512(4) . ?
C8 C9 1.380(4) . ?
C8 C14 1.396(4) . ?
C9 C10 1.385(4) . ?
C9 H9 0.9300 . ?
C10 C12 1.393(4) . ?
C10 C11 1.489(4) . ?
C11 C10 1.489(4) 2 ?
C12 C13 1.374(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.505(4) . ?
O9 H9B 0.820(10) . ?
O9 H9C 0.818(10) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Co1 N1 C1 4.9(3) . . . . ?
O6 Co1 N1 C1 -83.8(3) 1_565 . . . ?
O2 Co1 N1 C1 -173.0(3) . . . . ?
O1 Co1 N1 C1 94.4(3) . . . . ?
O3 Co1 N1 C1 -129.9(11) . . . . ?
O4 Co1 N1 C5 174.3(3) . . . . ?
O6 Co1 N1 C5 85.5(3) 1_565 . . . ?
O2 Co1 N1 C5 -3.7(3) . . . . ?
O1 Co1 N1 C5 -96.3(3) . . . . ?
O3 Co1 N1 C5 39.4(14) . . . . ?
O4 Co1 O3 Co1 -143.45(6) . . . 2_655 ?
O6 Co1 O3 Co1 -55.08(6) 1_565 . . 2_655 ?
O2 Co1 O3 Co1 34.57(7) . . . 2_655 ?
O1 Co1 O3 Co1 127.05(7) . . . 2_655 ?
N1 Co1 O3 Co1 -8.7(12) . . . 2_655 ?
O6 Co1 O4 C7 -62.7(3) 1_565 . . . ?
O2 Co1 O4 C7 -22.0(19) . . . . ?
O1 Co1 O4 C7 109.0(3) . . . . ?
N1 Co1 O4 C7 -159.1(3) . . . . ?
O3 Co1 O4 C7 18.5(3) . . . . ?
C5 N1 C1 C2 -0.4(6) . . . . ?
Co1 N1 C1 C2 169.5(3) . . . . ?
N1 C1 C2 C3 -0.3(6) . . . . ?
C1 C2 C3 C4 2.0(6) . . . . ?
C1 C2 C3 C6 -176.2(4) . . . . ?
C2 C3 C4 C5 -3.2(6) . . . . ?
C6 C3 C4 C5 175.1(4) . . . . ?
C1 N1 C5 C4 -0.8(6) . . . . ?
Co1 N1 C5 C4 -170.7(3) . . . . ?
C3 C4 C5 N1 2.8(6) . . . . ?
C4 C3 C6 C6 -171.2(6) . . . 3_585 ?
C2 C3 C6 C6 7.0(9) . . . 3_585 ?
Co1 O4 C7 O5 -5.5(5) . . . . ?
Co1 O4 C7 C8 171.74(18) . . . . ?
O5 C7 C8 C9 146.1(3) . . . . ?
O4 C7 C8 C9 -31.4(4) . . . . ?
O5 C7 C8 C14 -29.9(4) . . . . ?
O4 C7 C8 C14 152.6(3) . . . . ?
C14 C8 C9 C10 -1.0(5) . . . . ?
C7 C8 C9 C10 -177.2(3) . . . . ?
C8 C9 C10 C12 0.9(5) . . . . ?
C8 C9 C10 C11 176.7(3) . . . . ?
C9 C10 C11 O8 -24.0(4) . . . . ?
C12 C10 C11 O8 151.6(3) . . . . ?
C9 C10 C11 C10 156.0(4) . . . 2 ?
C12 C10 C11 C10 -28.4(3) . . . 2 ?
C9 C10 C12 C13 0.0(5) . . . . ?
C11 C10 C12 C13 -175.5(3) . . . . ?
C10 C12 C13 C14 -0.9(5) . . . . ?
C12 C13 C14 C8 0.8(5) . . . . ?
C12 C13 C14 C15 -178.7(3) . . . . ?
C9 C8 C14 C13 0.1(5) . . . . ?
C7 C8 C14 C13 176.2(3) . . . . ?
C9 C8 C14 C15 179.6(3) . . . . ?
C7 C8 C14 C15 -4.3(5) . . . . ?
Co1 O6 C15 O7 115.5(3) 1_545 . . . ?
Co1 O6 C15 C14 -62.8(4) 1_545 . . . ?
C13 C14 C15 O7 -52.7(4) . . . . ?
C8 C14 C15 O7 127.8(3) . . . . ?
C13 C14 C15 O6 125.7(3) . . . . ?
C8 C14 C15 O6 -53.8(4) . . . . ?
