Directed assembly of a high surface area 2D metal‒organic framework displaying the augmented “kagomé dual” (kgd-a) layered topology with high H2and CO2uptake
Spanopoulos, Ioannis; Tsangarakis, Constantinos; Barnett, Sarah; Nowell, Harriot; Klontzas, Emmanuel; Froudakis, George E.; Trikalitis, Pantelis N.; Inorganic Chemistry Frontiers 4 (2017) 825–; doi:10.1039/C6QI00547K

data_4349648
_publ_section_title
;
 Directed assembly of a high surface area 2D metal--organic framework
 displaying the augmented &#x201C;kagom\'e dual&#x201D; (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 \w-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/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.939
_shelxl_version_number           2013-4
_shelx_res_checksum              26246
_shelx_hkl_checksum              79466