Amino-functionalized Cu-MOF for efficient purification of methane from light hydrocarbons and excellent catalytic performance
Wang, Xia; Zhang, Xiurong; Zhang, Kai; Wang, Xiaokang; Wang, Yutong; Fan, Weidong; Dai, Fangna; Inorganic Chemistry Frontiers 6 (2019) 1152–; doi:10.1039/C8QI01404C

data_4349989
_publ_section_title
;
 Amino-functionalized Cu-MOF for efficient purification of methane from
 light hydrocarbons and excellent catalytic performance
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1152
_journal_paper_doi               10.1039/C8QI01404C
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         'C216 H160 Cu12 N8 O64'
_chemical_formula_sum            'C216 H160 Cu12 N8 O64'
_chemical_formula_weight         4653.99
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-10-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-09 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   59.7742(15)
_cell_length_b                   29.1040(6)
_cell_length_c                   13.6375(5)
_cell_measurement_reflns_used    5189
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.9250
_cell_measurement_theta_min      4.2040
_cell_volume                     23724.7(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1240
_diffrn_reflns_av_unetI/netI     0.1168
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26580
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.495
_diffrn_reflns_theta_max         66.495
_diffrn_reflns_theta_min         3.378
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.8277
_exptl_absorpt_correction_T_min  0.7754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dull bluish blue'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.651
_exptl_crystal_description       block
_exptl_crystal_F_000             4744
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         10550
_refine_ls_number_restraints     978
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0930
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1617P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2668
_refine_ls_wR_factor_ref         0.2955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4285
_reflns_number_total             10550
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qi01404c2.cif
_cod_data_source_block           1_sq
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               4349989
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.828
_shelx_estimated_absorpt_t_min   0.775
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02
3.a Riding coordinates:
 O7(H7A,H7B), O8(H8), O9(H9), N1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9A), C10(H10), C12(H12), C13(H13), C16(H16), C17(H17),
 C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27)
;
_shelx_res_checksum              5639
_shelx_hkl_checksum              90442
_shelx_fab_checksum              85040
_olex2_submission_special_instructions 'No special instructions were received'