Three ligand-originated MOF isomers: the positional effect of the methyl group on structures and selective C<sub>2</sub>H<sub>2</sub>/CH<sub>4</sub> and CO<sub>2</sub>/CH<sub>4</sub> adsorption properties.
He, Minghui; Wang, Yao; Gao, Xiaoxia; Li, Saidan; He, Yabing; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8983–8991; doi:10.1039/c8dt01017j

data_7046545
_publ_section_title
;
 Three ligand-originated MOF isomers: the positional effect of the methyl
 group on structures and selective
 C<sub>2</sub>H<sub>2</sub>/CH<sub>4</sub> and
 CO<sub>2</sub>/CH<sub>4</sub> adsorption properties.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8983
_journal_page_last               8991
_journal_paper_doi               10.1039/c8dt01017j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C23 H16 Cu2 O10 [16DMF+2H2O]'
_chemical_formula_sum            'C117 H164 Cu6 N16 O48'
_chemical_formula_weight         2943.94
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-09 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.8102(15)
_cell_length_b                   33.4318(19)
_cell_length_c                   18.3552(10)
_cell_measurement_reflns_used    46239
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      0.996
_cell_volume                     15224.7(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.1587
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46239
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_min         1.022
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.9263
_exptl_absorpt_correction_T_min  0.8742
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       block
_exptl_crystal_F_000             6143
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_platon_squeeze_details
' The residual electron density of 4378 electrons per unit cell was tentatively assigned to 16 DMF and 2 H2O, which was mainly established according to the elemental analysis'
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         17450
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_gt           0.0681
_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^)+(0.0410P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1370
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                8870
_reflns_number_total             17450
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01017j2.cif
_cod_data_source_block           ZJNU-81
_cod_depositor_comments
'Adding full bibliography for 7046545--7046547.cif.'
_cod_database_code               7046545
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.923
_shelx_res_checksum              92682