Unprecedented High Temperature CO2 Selectivity and Effective Chemical Fixation by a Copper-Based Undulated Metal-Organic Framework.
Das, Prasenjit; Mandal, Sanjay K.; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c09024

data_4517885
_publ_section_title
;
 Unprecedented High Temperature CO2 Selectivity and Effective Chemical
 Fixation by a Copper-Based Undulated Metal-Organic Framework.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c09024
_journal_year                    2020
_chemical_formula_moiety         'C18 H15 Cu N5 O6'
_chemical_formula_sum            'C18 H15 Cu N5 O6'
_chemical_formula_weight         460.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-09-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.844(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.8293(13)
_cell_length_b                   27.142(3)
_cell_length_c                   21.819(2)
_cell_measurement_reflns_used    1555
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.534
_cell_measurement_theta_min      2.41
_cell_volume                     6955.5(13)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1975
_diffrn_reflns_av_unetI/netI     0.1863
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28427
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.155
_diffrn_reflns_theta_max         25.155
_diffrn_reflns_theta_min         0.940
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0933 before and 0.0677 after correction. The Ratio of minimum to maximum transmission is 0.7173. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.880
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.627
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         6323
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1828
_refine_ls_R_factor_gt           0.1179
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3286
_refine_ls_wR_factor_ref         0.3721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3002
_reflns_number_total             6323
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c09024_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        6955.6(13)
_cod_database_code               4517885
_shelx_shelxl_version_number     2018/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O7-H7A = O7-H7B
 0.85 with sigma of 0.02
 O6-H6A = O6-H6B
 0.85 with sigma of 0.02
 H7A-H7B
 1.34 with sigma of 0.04
 H6A-H6B
 1.34 with sigma of 0.04
 Cu2-H7A \\sim Cu2-H7B
 with sigma of 0.02
 Cu1-H6A \\sim Cu1-H6B
 with sigma of 0.02
3.a Riding coordinates:
 N5(H5)
3.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C5(H5A), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15),
 C17(H17)
3.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_shelx_res_checksum              31992
_shelx_hkl_checksum              22816
_shelx_fab_checksum              95932
_olex2_submission_special_instructions 'No special instructions were received'