Direct synthesis of an aliphatic amine functionalized metal-organic framework for efficient CO2 removal and CH4 purification
Huang, Ning-Yu; Mo, Zong-Wen; Li, Lu-Jian; Xu, Wei-Jian; Zhou, Hao-Long; Zhou, Dong-Dong; Liao, Pei-Qin; Zhang, Jie-Peng; Chen, Xiao-Ming; CrystEngComm  (2018) –; doi:10.1039/C8CE00574E

data_7230656
_publ_section_title
;
 Direct synthesis of an aliphatic amine functionalized metal-organic
 framework for efficient CO2 removal and CH4 purification
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C8CE00574E
_journal_year                    2018
_chemical_formula_moiety         'C16 H13 N O4 Zn'
_chemical_formula_sum            'C16 H13 N O4 Zn'
_chemical_formula_weight         348.64
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-11-25
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2017-12-28 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   41.740(4)
_cell_length_b                   41.740(4)
_cell_length_c                   9.9584(14)
_cell_measurement_reflns_used    3497
_cell_measurement_temperature    203
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      32.4
_cell_volume                     15025(3)
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            27125
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        62.991
_diffrn_reflns_theta_max         62.991
_diffrn_reflns_theta_min         6.948
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.694
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3204
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         5370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0708P)^2^+20.0439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5169
_reflns_number_total             5370
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00574e2.cif
_cod_data_source_block           alpha_Zn
_cod_original_cell_volume        15025(4)
_cod_database_code               7230656
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b), C12(H12a,H12b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C11(H11), C15(H15), C16(H16), C10(H10), C6(H6), C7(H7)
;
_shelx_res_checksum              72665
_shelx_fab_checksum              75679
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'