#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:25:38 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/85/4348546.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_4348546
loop_
_publ_author_name
'Yan, Wei'
'Han, Li-Juan'
'Jia, Hai-Lang'
'Shen, Kang'
'Wang, Ting'
'Zheng, He-Gen'
_publ_section_title
;
 Three Highly Stable Cobalt MOFs Based on "Y"-Shaped Carboxylic
 Acid: Synthesis and Absorption of Anionic Dyes.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8816
_journal_page_last               8821
_journal_paper_doi               10.1021/acs.inorgchem.6b01328
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C44 H30 Co O14'
_chemical_formula_weight         841.61
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_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            4
_cell_length_a                   9.3781(18)
_cell_length_b                   18.800(4)
_cell_length_c                   21.954(5)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.60
_cell_volume                     3870.7(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29664
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.8699
_exptl_absorpt_correction_T_min  0.8284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0399P)²+2.6487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                4068
_reflns_number_total             4833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01328_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'Pccn '
_cod_database_code               4348546
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, 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
O6 O 1.08247(13) 0.32383(6) 0.63333(5) 0.0230(3) Uani 1 1 d .
O4 O -0.26217(13) 0.66975(7) 0.70917(6) 0.0294(3) Uani 1 1 d .
H4 H -0.3257 0.6658 0.7346 0.044 Uiso 1 1 calc R
O3 O -0.13004(13) 0.69677(6) 0.79059(6) 0.0252(3) Uani 1 1 d .
C22 C -0.14173(17) 0.68029(8) 0.73646(8) 0.0206(3) Uani 1 1 d .
C19 C -0.01312(18) 0.66895(9) 0.69818(8) 0.0227(3) Uani 1 1 d .
C20 C -0.0256(2) 0.65501(13) 0.63650(9) 0.0362(5) Uani 1 1 d .
H20 H -0.1147 0.6550 0.6180 0.043 Uiso 1 1 calc R
C18 C 0.1201(2) 0.66966(11) 0.72531(9) 0.0296(4) Uani 1 1 d .
H18 H 0.1287 0.6802 0.7665 0.036 Uiso 1 1 calc R
C17 C 0.24040(19) 0.65470(11) 0.69120(9) 0.0298(4) Uani 1 1 d .
H17 H 0.3296 0.6549 0.7098 0.036 Uiso 1 1 calc R
O5 O 1.04092(15) 0.36826(8) 0.72504(6) 0.0367(3) Uani 1 1 d .
C1 C 1.01747(17) 0.36546(8) 0.66967(8) 0.0196(3) Uani 1 1 d .
C7 C 0.83015(19) 0.45696(9) 0.68506(8) 0.0254(4) Uani 1 1 d .
H7 H 0.8509 0.4549 0.7264 0.030 Uiso 1 1 calc R
C2 C 0.90580(18) 0.41467(9) 0.64462(8) 0.0211(3) Uani 1 1 d .
C3 C 0.8760(2) 0.41986(10) 0.58305(8) 0.0327(4) Uani 1 1 d .
H3 H 0.9269 0.3924 0.5553 0.039 Uiso 1 1 calc R
Co1 Co 0.7500 0.7500 0.355202(13) 0.01427(9) Uani 1 2 d S
O1 O 0.65713(13) 0.68939(6) 0.42652(6) 0.0248(3) Uani 1 1 d .
O7 O 0.41972(14) 0.52786(7) 0.65940(6) 0.0296(3) Uani 1 1 d .
C8 C 0.58545(18) 0.55963(8) 0.58091(8) 0.0211(3) Uani 1 1 d .
C13 C 0.45494(18) 0.57023(9) 0.61125(7) 0.0214(3) Uani 1 1 d .
C9 C 0.61528(18) 0.60239(9) 0.53089(8) 0.0239(4) Uani 1 1 d .
H9 H 0.6999 0.5957 0.5096 0.029 Uiso 1 1 calc R
C5 C 0.69327(19) 0.50746(9) 0.60282(8) 0.0222(3) Uani 1 1 d .
C10 C 0.52073(19) 0.65497(9) 0.51222(8) 0.0256(4) Uani 1 1 d .
C12 C 0.36071(18) 0.62428(9) 0.59408(8) 0.0240(4) Uani 1 1 d .
C16 C 0.22932(18) 0.63950(9) 0.62983(8) 0.0236(3) Uani 1 1 d .
C14 C 0.5572(2) 0.70146(10) 0.46041(8) 0.0283(4) Uani 1 1 d .
C6 C 0.7242(2) 0.50217(9) 0.66459(8) 0.0266(4) Uani 1 1 d .
H6 H 0.6730 0.5293 0.6924 0.032 Uiso 1 1 calc R
O2 O 0.4749(2) 0.75668(10) 0.45494(10) 0.0772(8) Uani 1 1 d .
H2 H 0.5034 0.7817 0.4269 0.116 Uiso 1 1 calc R
C4 C 0.7705(2) 0.46588(11) 0.56243(9) 0.0328(4) Uani 1 1 d .
H4A H 0.7515 0.4688 0.5209 0.039 Uiso 1 1 calc R
C11 C 0.3946(2) 0.66581(10) 0.54422(9) 0.0288(4) Uani 1 1 d .
H11 H 0.3322 0.7015 0.5319 0.035 Uiso 1 1 calc R
C21 C 0.0959(2) 0.64103(13) 0.60255(9) 0.0377(5) Uani 1 1 d .
H21 H 0.0878 0.6326 0.5609 0.045 Uiso 1 1 calc R
C15 C 0.3367(6) 0.46857(18) 0.64606(15) 0.1039(17) Uani 1 1 d .
H15A H 0.2475 0.4837 0.6289 0.156 Uiso 1 1 calc R
H15B H 0.3193 0.4421 0.6827 0.156 Uiso 1 1 calc R
H15C H 0.3860 0.4390 0.6173 0.156 Uiso 1 1 calc R
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'
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
C1 O6 Co1 133.29(11) . 5_766
C22 O3 Co1 137.23(12) . 7_476
O3 C22 O4 124.22(15) . .
O3 C22 C19 120.61(16) . .
O4 C22 C19 115.14(15) . .
C18 C19 C20 119.93(16) . .
C18 C19 C22 119.20(16) . .
C20 C19 C22 120.82(16) . .
C19 C20 C21 119.51(18) . .
C17 C18 C19 120.09(17) . .
C16 C17 C18 120.59(17) . .
O5 C1 O6 123.85(15) . .
O5 C1 C2 117.26(14) . .
O6 C1 C2 118.89(15) . .
C6 C7 C2 120.79(16) . .
C3 C2 C7 118.79(15) . .
C3 C2 C1 122.82(15) . .
C7 C2 C1 118.39(15) . .
C2 C3 C4 120.38(16) . .
O3 Co1 O3 93.42(7) 8_655 7_675
O3 Co1 O6 89.72(5) 8_655 6_566
O3 Co1 O6 99.70(5) 7_675 6_566
O3 Co1 O6 99.70(5) 8_655 5_766
O3 Co1 O6 89.72(5) 7_675 5_766
O6 Co1 O6 166.30(7) 6_566 5_766
O3 Co1 O1 171.24(5) 8_655 2_665
O3 Co1 O1 91.31(5) 7_675 2_665
O6 Co1 O1 82.21(5) 6_566 2_665
O6 Co1 O1 87.68(5) 5_766 2_665
O3 Co1 O1 91.31(5) 8_655 .
O3 Co1 O1 171.24(5) 7_675 .
O6 Co1 O1 87.68(5) 6_566 .
O6 Co1 O1 82.21(5) 5_766 .
O1 Co1 O1 84.98(7) 2_665 .
C14 O1 Co1 131.77(11) . .
C13 O7 C15 116.12(18) . .
C9 C8 C13 117.85(14) . .
C9 C8 C5 119.99(15) . .
C13 C8 C5 122.07(15) . .
O7 C13 C12 118.69(15) . .
O7 C13 C8 119.64(14) . .
C12 C13 C8 121.66(15) . .
C8 C9 C10 121.08(15) . .
C4 C5 C6 118.33(15) . .
C4 C5 C8 121.32(16) . .
C6 C5 C8 120.27(15) . .
C9 C10 C11 119.85(15) . .
C9 C10 C14 120.09(15) . .
C11 C10 C14 120.00(15) . .
C11 C12 C13 118.60(15) . .
C11 C12 C16 119.97(15) . .
C13 C12 C16 121.38(15) . .
C17 C16 C21 118.99(16) . .
C17 C16 C12 119.45(16) . .
C21 C16 C12 121.53(17) . .
O1 C14 O2 123.34(16) . .
O1 C14 C10 122.61(15) . .
O2 C14 C10 114.03(15) . .
C7 C6 C5 120.72(16) . .
C5 C4 C3 120.96(17) . .
C12 C11 C10 120.88(16) . .
C20 C21 C16 120.85(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O6 C1 1.273(2) .
O6 Co1 2.1114(11) 5_766
O4 C22 1.294(2) .
O3 C22 1.233(2) .
O3 Co1 2.0686(12) 7_476
C22 C19 1.485(2) .
C19 C18 1.384(3) .
C19 C20 1.384(3) .
C20 C21 1.386(3) .
C18 C17 1.383(2) .
C17 C16 1.381(3) .
O5 C1 1.236(2) .
C1 C2 1.502(2) .
C7 C6 1.383(2) .
C7 C2 1.387(2) .
C2 C3 1.384(2) .
C3 C4 1.390(2) .
Co1 O3 2.0686(12) 8_655
Co1 O3 2.0686(12) 7_675
Co1 O6 2.1114(11) 6_566
Co1 O6 2.1114(12) 5_766
Co1 O1 2.1233(12) 2_665
Co1 O1 2.1233(12) .
O1 C14 1.218(2) .
O7 C13 1.364(2) .
O7 C15 1.391(3) .
C8 C9 1.389(2) .
C8 C13 1.408(2) .
C8 C5 1.489(2) .
C13 C12 1.398(2) .
C9 C10 1.390(2) .
C5 C4 1.387(2) .
C5 C6 1.390(2) .
C10 C11 1.391(2) .
C10 C14 1.475(2) .
C12 C11 1.382(2) .
C12 C16 1.489(2) .
C16 C21 1.387(3) .
C14 O2 1.299(2) .
