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_7046546
_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 [5DMF.H2O]'
_chemical_formula_sum            'C38 H53 Cu2 N5 O16'
_chemical_formula_weight         962.93
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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                120
_cell_formula_units_Z            6
_cell_length_a                   18.4999(3)
_cell_length_b                   18.4999(3)
_cell_length_c                   24.0168(3)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.01
_cell_measurement_theta_min      0.966
_cell_volume                     7118.44(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(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       multi-scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.090
_diffrn_reflns_theta_min         2.758
_exptl_absorpt_coefficient_mu    1.696
_exptl_absorpt_correction_T_max  0.9478
_exptl_absorpt_correction_T_min  0.7735
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       needle
_exptl_crystal_F_000             3012
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_platon_squeeze_details
' The residual electron density of 1110.2 electrons per unit cell was tentatively assigned to 5 DMF and 1 H2O, which was mainly established according to the elemental analysis'
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.335
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_refine_ls_extinction_coef       0.00016(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         2701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.002
_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          0.1313
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2257
_reflns_number_total             2701
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01017j2.cif
_cod_data_source_block           ZJNU-82
_cod_depositor_comments
'Adding full bibliography for 7046545--7046547.cif.'
_cod_original_cell_volume        7118.5(2)
_cod_database_code               7046546
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.728
_shelx_estimated_absorpt_t_max   0.935
_shelx_res_checksum              51554