#------------------------------------------------------------------------------
#$Date: 2019-11-23 20:53:24 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234945 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/96/4349648.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_4349648
loop_
_publ_author_name
'Spanopoulos, Ioannis'
'Tsangarakis, Constantinos'
'Barnett, Sarah'
'Nowell, Harriot'
'Klontzas, Emmanuel'
'Froudakis, George E.'
'Trikalitis, Pantelis N.'
_publ_section_title
;
 Directed assembly of a high surface area 2D metal--organic framework
 displaying the augmented “kagomé dual” (kgd-a) layered
 topology with high H2and CO2uptake
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              825
_journal_paper_doi               10.1039/C6QI00547K
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C84 H44 Co2 O14'
_chemical_formula_weight         1395.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-11-28 deposited with the CCDC.
2017-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.829(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   41.909(13)
_cell_length_b                   24.156(7)
_cell_length_c                   11.898(4)
_cell_measurement_reflns_used    9587
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.3
_cell_measurement_theta_min      2.3
_cell_volume                     11983(6)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_wavelength     0.86380
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.912
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            38635
_diffrn_reflns_point_group_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.541
_diffrn_reflns_theta_min         0.974
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    0.773
_exptl_crystal_description       Block
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.838
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         9917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.086
_refine_ls_R_factor_all          0.1820
_refine_ls_R_factor_gt           0.1634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4582
_refine_ls_wR_factor_ref         0.4674
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7819
_reflns_number_total             9917
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6qi00547k2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/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_cell_volume        11982(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4349648
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.939
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.16439(2) 0.48546(4) 0.50599(10) 0.0449(5) Uani 1 1 d . .
O1 O 0.17469(13) 0.4631(3) 0.6719(6) 0.0715(18) Uani 1 1 d . .
C1 C 0.01618(15) 0.0364(3) 0.2693(6) 0.0333(15) Uani 1 1 d . .
C2 C 0.03334(14) 0.0911(3) 0.2945(6) 0.0336(16) Uani 1 1 d . .
C3 C 0.0473(2) 0.1204(3) 0.2124(7) 0.066(3) Uani 1 1 d . .
H3 H 0.0465 0.1051 0.1404 0.079 Uiso 1 1 calc R U
C4 C 0.0350(2) 0.1146(3) 0.3978(8) 0.063(2) Uani 1 1 d . .
H4 H 0.0257 0.0961 0.4548 0.076 Uiso 1 1 calc R U
C5 C 0.0501(2) 0.1655(3) 0.4232(8) 0.066(3) Uani 1 1 d . .
H5 H 0.0506 0.1799 0.4958 0.079 Uiso 1 1 calc R U
C6 C 0.0625(2) 0.1716(4) 0.2314(8) 0.073(3) Uani 1 1 d . .
H6 H 0.0712 0.1901 0.1730 0.087 Uiso 1 1 calc R U
C7 C 0.06448(18) 0.1946(3) 0.3405(7) 0.049(2) Uani 1 1 d . .
C8 C 0.08044(19) 0.2484(3) 0.3654(7) 0.052(2) Uani 1 1 d . .
C9 C 0.0685(2) 0.2854(3) 0.4409(8) 0.063(2) Uani 1 1 d . .
H9 H 0.0499 0.2765 0.4734 0.075 Uiso 1 1 calc R U
C10 C 0.1073(2) 0.2633(3) 0.3142(8) 0.064(2) Uani 1 1 d . .
H10 H 0.1148 0.2402 0.2603 0.077 Uiso 1 1 calc R U
C11 C 0.0841(2) 0.3357(4) 0.4687(8) 0.064(2) Uani 1 1 d . .
H11 H 0.0757 0.3599 0.5189 0.077 Uiso 1 1 calc R U
C12 C 0.1234(2) 0.3130(4) 0.3428(8) 0.070(3) Uani 1 1 d . .
H12 H 0.1419 0.3218 0.3092 0.083 Uiso 1 1 calc R U
C13 C 0.1122(2) 0.3495(3) 0.4208(8) 0.059(2) Uani 1 1 d . .
C14 C 0.1296(2) 0.4022(3) 0.4548(8) 0.058(2) Uani 1 1 d . .
O2 O 0.11728(14) 0.4360(2) 0.5193(6) 0.0683(18) Uani 1 1 d . .
O3 O 0.15635(14) 0.4118(2) 0.4175(6) 0.0666(17) Uani 1 1 d . .
C15 C 0.03314(14) -0.0132(2) 0.2895(6) 0.0303(15) Uani 1 1 d . .
C16 C 0.06774(16) -0.0143(3) 0.3333(7) 0.0369(17) Uani 1 1 d . .
C17 C 0.0911(2) -0.0040(8) 0.2640(10) 0.127(6) Uani 1 1 d . .
H17 H 0.0851 0.0049 0.1888 0.153 Uiso 1 1 calc R U
C18 C 0.0782(2) -0.0263(6) 0.4414(9) 0.089(4) Uani 1 1 d . .
H18 H 0.0632 -0.0332 0.4923 0.107 Uiso 1 1 calc R U
C19 C 0.1104(2) -0.0286(7) 0.4790(9) 0.114(6) Uani 1 1 d . .
H19 H 0.1162 -0.0384 0.5539 0.136 Uiso 1 1 calc R U
C20 C 0.1236(2) -0.0062(7) 0.3010(10) 0.123(6) Uani 1 1 d . .
H20 H 0.1385 0.0000 0.2494 0.148 Uiso 1 1 calc R U
C21 C 0.13446(17) -0.0171(4) 0.4118(8) 0.055(2) Uani 1 1 d . .
C22 C 0.16919(19) -0.0167(4) 0.4545(9) 0.063(3) Uani 1 1 d . .
C23 C 0.1917(2) -0.0016(6) 0.3858(9) 0.091(4) Uani 1 1 d . .
H23 H 0.1848 0.0103 0.3130 0.109 Uiso 1 1 calc R U
C24 C 0.1801(2) -0.0338(7) 0.5576(10) 0.105(4) Uani 1 1 d . .
H24 H 0.1653 -0.0450 0.6062 0.126 Uiso 1 1 calc R U
C25 C 0.2121(2) -0.0356(7) 0.5954(10) 0.111(5) Uani 1 1 d . .
H25 H 0.2184 -0.0520 0.6648 0.133 Uiso 1 1 calc R U
C26 C 0.2750(2) 0.5028(5) 0.5807(10) 0.083(3) Uani 1 1 d . .
H26 H 0.2603 0.4966 0.6329 0.100 Uiso 1 1 calc R U
C27 C 0.26455(19) 0.5136(4) 0.4672(9) 0.068(3) Uani 1 1 d . .
C28 C 0.2301(2) 0.5104(4) 0.4253(10) 0.065(3) Uani 1 1 d . .
O4 O 0.22329(18) 0.5123(6) 0.3234(8) 0.152(5) Uani 1 1 d . .
O5 O 0.21072(13) 0.5041(3) 0.4978(6) 0.0640(17) Uani 1 1 d . .
C29 C 0.01612(15) -0.0645(3) 0.2686(6) 0.0325(15) Uani 1 1 d . .
C30 C 0.03375(15) -0.1186(3) 0.2918(6) 0.0364(17) Uani 1 1 d . .
C31 C 0.0573(2) -0.1348(3) 0.2262(8) 0.058(2) Uani 1 1 d . .
H31 H 0.0620 -0.1129 0.1657 0.069 Uiso 1 1 calc R U
C32 C 0.02665(18) -0.1527(3) 0.3799(7) 0.051(2) Uani 1 1 d . .
H32 H 0.0106 -0.1424 0.4243 0.061 Uiso 1 1 calc R U
C33 C 0.0432(2) -0.2017(3) 0.4025(8) 0.060(2) Uani 1 1 d . .
H33 H 0.0381 -0.2236 0.4622 0.071 Uiso 1 1 calc R U
C34 C 0.0741(2) -0.1839(3) 0.2504(8) 0.066(3) Uani 1 1 d . .
H34 H 0.0904 -0.1935 0.2064 0.079 Uiso 1 1 calc R U
C35 C 0.06740(18) -0.2192(3) 0.3385(7) 0.0463(19) Uani 1 1 d . .
C36 C 0.08518(19) -0.2716(3) 0.3635(7) 0.051(2) Uani 1 1 d . .
C37 C 0.0956(2) -0.3037(4) 0.2746(9) 0.071(3) Uani 1 1 d . .
H37 H 0.0917 -0.2910 0.2007 0.086 Uiso 1 1 calc R U
C38 C 0.0922(2) -0.2914(3) 0.4717(8) 0.065(2) Uani 1 1 d . .
H38 H 0.0862 -0.2704 0.5316 0.078 Uiso 1 1 calc R U
C39 C 0.1117(2) 0.6459(4) 0.2950(9) 0.070(3) Uani 1 1 d . .
C40 C 0.1076(2) 0.6591(4) 0.4951(8) 0.067(3) Uani 1 1 d . .
C41 C 0.11760(18) 0.6271(3) 0.4062(8) 0.055(2) Uani 1 1 d . .
C42 C 0.1346(2) 0.5729(3) 0.4326(10) 0.062(3) Uani 1 1 d . .
O6 O 0.14216(16) 0.5592(3) 0.5349(7) 0.079(2) Uani 1 1 d . .
O7 O 0.14077(16) 0.5411(3) 0.3537(6) 0.0755(19) 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'
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'
H H 0.0000 0.0000 '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
O5 Co1 O1 89.8(3) . .
O5 Co1 O6 105.7(3) . .
O1 Co1 O6 97.0(3) . .
O5 Co1 O3 106.0(3) . .
O1 Co1 O3 105.7(3) . .
O6 Co1 O3 140.7(3) . .
O5 Co1 O2 162.0(2) . .
O1 Co1 O2 84.1(2) . .
O6 Co1 O2 91.8(2) . .
O3 Co1 O2 60.0(2) . .
O5 Co1 O7 99.5(3) . .
O1 Co1 O7 155.4(2) . .
O6 Co1 O7 58.6(3) . .
O3 Co1 O7 93.7(2) . .
O2 Co1 O7 92.9(2) . .
C1 C1 C15 121.3(4) 2 .
C1 C1 C2 119.5(3) 2 .
C15 C1 C2 119.2(6) . .
C4 C2 C3 116.3(6) . .
C4 C2 C1 121.7(6) . .
C3 C2 C1 122.1(6) . .
C2 C3 C6 123.8(8) . .
C2 C4 C5 123.1(8) . .
C7 C5 C4 120.5(8) . .
C3 C6 C7 118.7(8) . .
C5 C7 C6 117.6(7) . .
C5 C7 C8 121.4(7) . .
C6 C7 C8 121.0(8) . .
C10 C8 C9 118.6(7) . .
C10 C8 C7 120.9(7) . .
C9 C8 C7 120.5(7) . .
C8 C9 C11 121.2(8) . .
C8 C10 C12 120.7(8) . .
C13 C11 C9 120.1(8) . .
C13 C12 C10 121.1(8) . .
C12 C13 C11 118.2(7) . .
C12 C13 C14 121.9(8) . .
C11 C13 C14 119.9(8) . .
O2 C14 O3 121.6(7) . .
O2 C14 C13 119.6(8) . .
O3 C14 C13 118.8(8) . .
C14 O2 Co1 83.6(5) . .
C14 O3 Co1 94.7(5) . .
C1 C15 C29 118.2(6) . .
C1 C15 C16 122.3(5) . .
C29 C15 C16 119.5(5) . .
C18 C16 C17 115.6(7) . .
C18 C16 C15 123.2(7) . .
C17 C16 C15 121.2(8) . .
C16 C17 C20 122.8(10) . .
C16 C18 C19 122.0(9) . .
C21 C19 C18 123.6(10) . .
C21 C20 C17 122.0(10) . .
C20 C21 C19 113.9(8) . .
C20 C21 C22 122.8(8) . .
C19 C21 C22 123.3(9) . .
C24 C22 C23 116.3(8) . .
C24 C22 C21 122.9(9) . .
C23 C22 C21 120.6(9) . .
C22 C23 C26 123.5(10) . 7_556
C22 C24 C25 123.0(11) . .
C24 C25 C27 121.9(11) . 7_556
C27 C26 C23 118.6(10) . 7_556
C25 C27 C26 114.8(8) 7_556 .
C25 C27 C28 123.6(10) 7_556 .
C26 C27 C28 120.8(9) . .
O4 C28 O5 125.8(9) . .
O4 C28 C27 117.2(9) . .
O5 C28 C27 117.0(10) . .
C28 O5 Co1 139.5(6) . .
C29 C29 C15 120.5(3) 2 .
C29 C29 C30 120.2(3) 2 .
C15 C29 C30 119.2(5) . .
C31 C30 C32 118.7(6) . .
C31 C30 C29 120.5(6) . .
C32 C30 C29 120.8(6) . .
C30 C31 C34 120.1(8) . .
C33 C32 C30 120.7(7) . .
C32 C33 C35 122.2(8) . .
C31 C34 C35 122.4(8) . .
C33 C35 C34 115.8(7) . .
C33 C35 C36 121.9(7) . .
C34 C35 C36 122.3(7) . .
C38 C36 C37 117.0(7) . .
C38 C36 C35 122.6(7) . .
C37 C36 C35 120.3(7) . .
C39 C37 C36 121.7(9) 1_545 .
C40 C38 C36 122.9(9) 1_545 .
C41 C39 C37 118.9(8) . 1_565
C38 C40 C41 119.7(8) 1_565 .
C39 C41 C40 119.7(7) . .
C39 C41 C42 120.9(8) . .
C40 C41 C42 119.4(8) . .
O7 C42 O6 120.3(8) . .
O7 C42 C41 120.2(10) . .
O6 C42 C41 119.5(8) . .
C42 O6 Co1 97.9(6) . .
C42 O7 Co1 83.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.005(6) .
Co1 O1 2.050(7) .
Co1 O6 2.055(6) .
Co1 O3 2.078(6) .
Co1 O2 2.327(6) .
Co1 O7 2.388(7) .
C1 C1 1.386(12) 2
C1 C15 1.401(9) .
C1 C2 1.521(8) .
C2 C4 1.349(11) .
C2 C3 1.382(10) .
C3 C6 1.400(11) .
C4 C5 1.401(10) .
C5 C7 1.395(11) .
C6 C7 1.406(12) .
C7 C8 1.479(10) .
C8 C10 1.382(11) .
C8 C9 1.396(12) .
C9 C11 1.402(11) .
C10 C12 1.400(11) .
C11 C13 1.402(12) .
C12 C13 1.397(12) .
C13 C14 1.501(10) .
C14 O2 1.266(10) .
C14 O3 1.268(10) .
C15 C29 1.439(8) .
C15 C16 1.490(9) .
C16 C18 1.347(13) .
C16 C17 1.367(13) .
C17 C20 1.387(13) .
C18 C19 1.382(12) .
C19 C21 1.376(12) .
C20 C21 1.376(14) .
C21 C22 1.492(11) .
C22 C24 1.330(14) .
C22 C23 1.360(13) .
C23 C26 1.413(12) 7_556
C24 C25 1.373(14) .
C25 C27 1.393(14) 7_556
C26 C27 1.401(15) .
C26 C23 1.413(12) 7_556
C27 C25 1.393(14) 7_556
C27 C28 1.479(12) .
C28 O4 1.219(12) .
C28 O5 1.254(11) .
C29 C29 1.378(12) 2
C29 C30 1.512(8) .
C30 C31 1.376(10) .
C30 C32 1.389(10) .
C31 C34 1.395(11) .
C32 C33 1.386(10) .
C33 C35 1.392(11) .
C34 C35 1.403(11) .
C35 C36 1.484(10) .
C36 C38 1.377(12) .
C36 C37 1.416(12) .
C37 C39 1.400(11) 1_545
C38 C40 1.374(11) 1_545
C39 C41 1.396(13) .
C39 C37 1.400(11) 1_565
C40 C38 1.374(11) 1_565
C40 C41 1.407(12) .
C41 C42 1.510(11) .
C42 O7 1.259(11) .
C42 O6 1.270(12) .
