Isostructural functionalization by ‒OH and ‒NH2: different contributions to CO2 adsorption
Lu, Zhiyong; Xing, Yue; Du, Liting; He, Haiyan; Zhang, Jianfeng; Hang, Cheng; RSC Adv. 7 (2017) 47219–; doi:10.1039/C7RA10369G

data_7229302
_publ_section_title
;
 Isostructural functionalization by --OH and --NH2: different
 contributions to CO2 adsorption
;
_journal_issue                   75
_journal_name_full               'RSC Adv.'
_journal_page_first              47219
_journal_paper_doi               10.1039/C7RA10369G
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C66 H30 Cu6 O33'
_chemical_formula_sum            'C66 H30 Cu6 O33'
_chemical_formula_weight         1732.20
_chemical_name_common            HHU-4
_chemical_name_systematic        HHU-4
_chemical_properties_physical    Moisture-sensitive
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-08-05 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.6748(11)
_cell_length_b                   33.5109(15)
_cell_length_c                   18.4547(11)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.230
_cell_measurement_theta_min      2.207
_cell_volume                     15259.7(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON'
_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  0.1770
_diffrn_reflns_av_sigmaI/netI    0.1182
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            100802
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_preparation       'Gas adsorption properties'
_exptl_crystal_recrystallization_method 'Solvothermal reactions'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.956
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         6843
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1164P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.2111
_reflns_number_gt                4107
_reflns_number_total             7128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra10369g2.cif
_cod_data_source_block           HHU-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7229302