Reversible ammonia uptake at room temperature in a robust and tunable metal–organic framework
Lee, Jaechul; Seo, Younggyu; Kang, Dong Won; Park, Seungjae; Kim, Hyunyong; Kim, Jaheon; Kim, Kimoon; Hong, Chang Seop; Lim, Dae-Woon; Lee, Eunsung; RSC Advances 12 (2022) 7605–7611; doi:10.1039/D2RA01270G

data_7244579
_publ_section_title
;
 Reversible ammonia uptake at room temperature in a robust and tunable
 metal--organic framework
;
_journal_issue                   13
_journal_name_full               'RSC Advances'
_journal_page_first              7605
_journal_page_last               7611
_journal_paper_doi               10.1039/D2RA01270G
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         '0.06(C208 H240 Co16 N96), Cl'
_chemical_formula_sum            'C13 H15 Cl Co N6'
_chemical_formula_weight         349.69
_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-26
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2019-04-26 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   23.354(3)
_cell_length_b                   23.354(3)
_cell_length_c                   13.117(3)
_cell_measurement_reflns_used    1927
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.371
_cell_measurement_theta_min      1.781
_cell_volume                     7154(2)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27574
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.781
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear violet'
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       oval
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1364P)^2^+14.2547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2286
_refine_ls_wR_factor_ref         0.2377
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1524
_reflns_number_total             1927
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra01270g2.cif
_cod_data_source_block           i41amd_80
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               7244579
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C)
;
_shelx_res_checksum              82931
_shelx_fab_checksum              46267
_shelx_shelxl_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'