A novel expanded metal-organic framework for balancing volumetric and gravimetric methane storage working capacities.
Wen, Hui-Min; Shao, Kai; Zhou, Wei; Li, Bin; Chen, Banglin; Chemical communications (Cambridge, England) 56 (2020) 13117–13120; doi:10.1039/d0cc05504b

data_1559148
_publ_section_title
;
 A novel expanded metal-organic framework for balancing volumetric and
 gravimetric methane storage working capacities.
;
_journal_issue                   86
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13117
_journal_page_last               13120
_journal_paper_doi               10.1039/d0cc05504b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C24 H10 Cu2 N4 O10'
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_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-08-02 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   18.3055(4)
_cell_length_b                   18.3055(4)
_cell_length_c                   52.0549(12)
_cell_measurement_reflns_used    14877
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.0600
_cell_measurement_theta_min      4.3840
_cell_volume                     15106.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
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_diffrn_reflns_limit_l_min       -60
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_diffrn_reflns_theta_full        74.34
_diffrn_reflns_theta_max         74.34
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.835
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.3
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_platon_squeeze_details
;
;
_refine_diff_density_max         1.009
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_refine_ls_number_reflns         3733
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_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0743
_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/[\s^2^(Fo^2^)+(0.1943P)^2^+1.8406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2673
_refine_ls_wR_factor_ref         0.2797
_reflns_number_gt                2951
_reflns_number_total             3733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc05504b2.cif
_cod_data_source_block           UTSA-101
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1559148.cif.
;
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               1559148