Hydrophobic functionalization of a metal-organic framework as an ammonia visual sensing material under high humidity conditions.
Wang, Yuxin; Song, Zhengxuan; Liu, Yutao; Chen, Yang; Li, Jinping; Li, Libo; Yao, Jia; Dalton transactions (Cambridge, England : 2003) 53 (2024) 6802–6808; doi:10.1039/d3dt04292h

data_7715444
_publ_section_title
;
 Hydrophobic functionalization of a metal-organic framework as an ammonia
 visual sensing material under high humidity conditions.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6802
_journal_page_last               6808
_journal_paper_doi               10.1039/d3dt04292h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C12 H10 Cu N O5'
_chemical_formula_sum            'C12 H10 Cu N O5'
_chemical_formula_weight         311.75
_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   geom
_audit_creation_date             2023-04-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-05-09 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.67(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.083(9)
_cell_length_b                   16.140(11)
_cell_length_c                   7.938(7)
_cell_measurement_reflns_used    1549
_cell_measurement_temperature    150
_cell_measurement_theta_max      41.64
_cell_measurement_theta_min      4.56
_cell_volume                     1268.9(18)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2828
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        41.780
_diffrn_reflns_theta_max         41.780
_diffrn_reflns_theta_min         4.557
_diffrn_source_current           2.0
_diffrn_source_power             0.13972
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.403
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_correction_T_min  0.4910
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1280 before and 0.0736 after correction.
The Ratio of minimum to maximum transmission is 0.6562.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_F_000             632
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         672
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0796
_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^)+(0.1266P)^2^+15.1831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2117
_refine_ls_wR_factor_ref         0.2198
_reflns_Friedel_coverage         0.000
_reflns_number_gt                574
_reflns_number_total             672
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04292h2.cif
_cod_data_source_block           ch3_cudbc_0m
_cod_depositor_comments          'Adding full bibliography for 7715444.cif.'
_cod_original_cell_volume        1268.8(17)
_cod_database_code               7715444
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C2
 1.45 with sigma of 0.02
 N1-N1_$1
 2.5 with sigma of 0.02
 C6_$1-C7
 2.5 with sigma of 0.02
 C6-C7
 2.5 with sigma of 0.02
 C6-C6_$1
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O3 \\sim C6 \\sim N1 \\sim C8 \\sim C7 \\sim N1 \\sim C8 \\sim C6: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Fixed Sof: N1(0.5) C6(0.5) H6(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C8(0.5)
 H8A(0.5) H8B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6)
5.c X=CH2 refined with riding coordinates:
 C8(H8A,H8B)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'