A new 2D Cu-MOF constructed from carboxylate ligands containing C-Hπ interactions as a recyclable responsive luminescent sensor for VOCs.
Liu, Chengxin; Cui, Jin; Wang, Yufang; Zhang, Mingjie; Dalton transactions (Cambridge, England : 2003) 50 (2021) 4124–4128; doi:10.1039/d0dt04363j

data_7706759
_publ_section_title
;
 A new 2D Cu-MOF constructed from carboxylate ligands containing C-H\p
 interactions as a recyclable responsive luminescent sensor for VOCs.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4124
_journal_page_last               4128
_journal_paper_doi               10.1039/d0dt04363j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C31 H23 Cu N O5, C3 H7 N O'
_chemical_formula_sum            'C34 H30 Cu N2 O6'
_chemical_formula_weight         626.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-26
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-31 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                88.89(3)
_cell_angle_beta                 88.16(3)
_cell_angle_gamma                67.68(3)
_cell_formula_units_Z            2
_cell_length_a                   10.311(2)
_cell_length_b                   12.371(3)
_cell_length_c                   14.638(3)
_cell_measurement_reflns_used    4206
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.9064
_cell_measurement_theta_min      1.3919
_cell_volume                     1726.3(7)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113.1500
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0644
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16694
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.779
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_description       block
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.121
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         6078
_refine_ls_number_restraints     1061
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0933
_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^)+(0.1489P)^2^+4.7008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2510
_refine_ls_wR_factor_ref         0.2671
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5003
_reflns_number_total             6078
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04363j2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7706759--7706760.cif.'
_cod_database_code               7706759
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.923
_shelx_estimated_absorpt_t_min   0.877
_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. Restrained distances
 C45-N3 = N3-C43
 1.47 with sigma of 0.02
 C43-N3 = N3-C44
 1.47 with sigma of 0.02
 C44-N3 = N3-C45
 1.47 with sigma of 0.02
 C49-N2 = N2-C48
 1.47 with sigma of 0.02
 C50-N2 = N2-C49
 1.47 with sigma of 0.02
 C48-N2 = N2-C50
 1.47 with sigma of 0.02
 O9-C43
 1.22 with sigma of 0.02
 C31A-N1A = N1A-C30A
 1.47 with sigma of 0.02
 O10-C48
 1.22 with sigma of 0.02
 C47-N1 = N1-C46
 1.47 with sigma of 0.02
 C29A-N1A = N1A-C31A
 1.47 with sigma of 0.02
 C28A-N1 = N1-C47
 1.47 with sigma of 0.02
 O7-C29A
 1.22 with sigma of 0.02
 O7-C46
 1.22 with sigma of 0.02
 C46-N1 = N1-C28A
 1.47 with sigma of 0.02
 C30A-N1A = N1A-C29A
 1.47 with sigma of 0.02
 C44-C45
 2.546 with sigma of 0.04
 C49-C48
 2.546 with sigma of 0.04
 C45-C43
 2.546 with sigma of 0.04
 O9-N3
 2.333 with sigma of 0.04
 C43-C44
 2.546 with sigma of 0.04
 C50-C49
 2.546 with sigma of 0.04
 C48-C50
 2.546 with sigma of 0.04
 O10-N2
 2.333 with sigma of 0.04
 C28A-C47
 2.546 with sigma of 0.04
 C47-C46
 2.546 with sigma of 0.04
 C46-C28A
 2.546 with sigma of 0.04
 O7-N1
 2.333 with sigma of 0.04
 C30A-C29A
 2.546 with sigma of 0.04
 C29A-C31A
 2.546 with sigma of 0.04
 C31A-C30A
 2.546 with sigma of 0.04
 O7-N1A
 2.333 with sigma of 0.04
 C42-C34 \\sim C42-C36
 with sigma of 0.02
 C15-C17 \\sim C15-C25
 with sigma of 0.02
 C26-C18 \\sim C26-C20
 with sigma of 0.02
 C32-C30 \\sim C32-C28
 with sigma of 0.02
 C31-C19 \\sim C8-C19
 with sigma of 0.02
 C37-C29 \\sim C33-C29
 with sigma of 0.02
3. Restrained planarity
 N2, C48, C49, C50
 with sigma of 0.1
 N3, C43, C44, C45
 with sigma of 0.1
 N1, C28A, C46, C47
 with sigma of 0.1
 N1A, C29A, C30A, C31A
 with sigma of 0.1
 C8, C19, C26, C28, C29, C30, C31, C32
 with sigma of 0.1
 C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C29
 with sigma of 0.1
 O3, O4, C15, C16
 with sigma of 0.1
 C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26
 with sigma of 0.1
 O5, O6, C35, C42
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N1 \\sim N1A \\sim C4 \\sim C4A \\sim C5 \\sim C5A \\sim C6 \\sim C6A \\sim C7
\\sim C7A \\sim C28A \\sim C29A \\sim C30A \\sim C31A \\sim C46 \\sim C47:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C38 \\sim C39 \\sim C40 \\sim C41:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C29A \\sim C46 \\sim N1 \\sim C28A \\sim C31A \\sim C47 \\sim C30A \\sim N1A
\\sim O10 \\sim C48 \\sim N2 \\sim C49 \\sim C50 \\sim O9 \\sim C45 \\sim C43
\\sim N3 \\sim C44: within 3.8A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 3.8A
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C2, C3, C4, C5, C6, C7, C9, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C2, C3A, C4A, C5A, C6A, C7A, C8A, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O9, N3, C43, C44, C45
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O10, N2, C48, C49, C50
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O7, N1, C28A, C46, C47
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O7, N1A, C29A, C30A, C31A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O3, O4, C8, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26, C28,
 C29, C30, C31, C32, C33, C34, C35, C36, C37, O5, O6, C38, C39, C40, C41, C42,
 Cu1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Fixed Sof: O3(0.5) O4(0.5) O5(0.5) O6(0.5) N1(0.5) N1A(0.5) C5(0.5) H5(0.5)
 C4(0.5) H4(0.5) C3(0.5) C27(0.5) C7(0.5) H7(0.5) C6(0.5) H6(0.5) C5A(0.5)
 H5A(0.5) C6A(0.5) H6A(0.5) C7A(0.5) H7A(0.5) C8A(0.5) C3A(0.5) C4A(0.5)
 H4A(0.5) C8(0.5) H8(0.5) C26(0.5) C31(0.5) H31(0.5) C30(0.5) H30(0.5) C29(0.5)
 C28(0.5) H28(0.5) C15(0.5) C16(0.5) C17(0.5) H17(0.5) C18(0.5) H18(0.5)
 C19(0.5) C20(0.5) C25(0.5) C24(0.5) H24(0.5) C23(0.5) H23(0.5) C22(0.5)
 H22(0.5) C21(0.5) H21(0.5) C28A(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C29A(0.5)
 H29A(0.5) C30A(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C31A(0.5) H31A(0.5)
 H31B(0.5) H31C(0.5) C32(0.5) C33(0.5) H33(0.5) C34(0.5) H34(0.5) C35(0.5)
 C36(0.5) C37(0.5) C38(0.5) H38(0.5) C39(0.5) H39(0.5) C40(0.5) H40(0.5)
 C41(0.5) H41(0.5) C42(0.5) C46(0.5) H46(0.5) C47(0.5) H47A(0.5) H47B(0.5)
 H47C(0.5) O9(0.5) N3(0.5) C43(0.5) H43(0.5) C44(0.5) H44A(0.5) H44B(0.5)
 H44C(0.5) C45(0.5) H45A(0.5) H45B(0.5) H45C(0.5) O10(0.5) N2(0.5) C48(0.5)
 H48(0.5) C49(0.5) H49A(0.5) H49B(0.5) H49C(0.5) C50(0.5) H50A(0.5) H50B(0.5)
 H50C(0.5)
7.a Riding coordinates:
 C28A(H28A,H28B,H28C), C30A(H30A,H30B,H30C), C31A(H31A,H31B,H31C), C47(H47A,
 H47B,H47C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C)
7.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C7(H7), C6(H6), C5A(H5A), C6A(H6A), C7A(H7A), C4A(H4A),
 C8(H8), C31(H31), C30(H30), C28(H28), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), C18(H18), C24(H24), C23(H23), C22(H22), C21(H21), C29A(H29A),
 C33(H33), C34(H34), C38(H38), C39(H39), C40(H40), C41(H41), C46(H46), C43(H43),
  C48(H48)
7.c Fitted hexagon refined as free rotating group:
 C5(C4,C3,C27,C7,C6), C5A(C6A,C7A,C8A,C3A,C4A), C8(C26,C31,C30,C29,C28)
7.d Naphthalene refined as free rotating group:
 C16(C17,C18,C19,C20,C25,C24,C23,C22,C21), C32(C33,C34,C35,C36,C37,C38,C39,C40,
 C41)
;
_shelx_res_checksum              49901
_olex2_submission_special_instructions 'No special instructions were received'