Two anthracene chromophore based metal‒organic frameworks for gas adsorption and promising nitro aromatic sensing
Hu, Xiao-Li; Wang, Kang; Li, Xiao; Pan, Qing-Qing; Su, Zhong-Min; New Journal of Chemistry 44 (2020) 12496–12502; doi:10.1039/D0NJ02753G

data_7059762
_publ_section_title
;
 Two anthracene chromophore based metal--organic frameworks for gas
 adsorption and promising nitro aromatic sensing
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12496
_journal_page_last               12502
_journal_paper_doi               10.1039/D0NJ02753G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C47 H29 N4 O8 Zn2'
_chemical_formula_sum            'C47 H29 N4 O8 Zn2'
_chemical_formula_weight         908.48
_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   geom
_audit_creation_date             2019-12-20
_audit_creation_method
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-05-26 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                75.387(7)
_cell_angle_beta                 73.275(7)
_cell_angle_gamma                85.170(7)
_cell_formula_units_Z            2
_cell_length_a                   9.797(4)
_cell_length_b                   15.252(6)
_cell_length_c                   16.948(7)
_cell_measurement_reflns_used    1917
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_cell_volume                     2346.7(16)
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5\% \w and 0.5\% \f scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.1494
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.490
_diffrn_reflns_theta_min         1.650
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         9632
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0765
_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^)+(0.1204P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.2153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4654
_reflns_number_total             9632
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj02753g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 7059762--7059763.cif.

 Adding full bibliography for 7059762--7059763.cif.
;
_cod_original_cell_volume        2346.5(16)
_cod_database_code               7059762
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.814
_shelx_estimated_absorpt_t_min   0.790
_olex2_refinement_description
;
1. Fixed Uiso
 At 1 times of:
  All C(H) groups
2. Restrained distances
 O4-O9_$1
 3.1 with sigma of 0.02
3. Restrained planarity
 N3, C36, N4, C37, C38
 with sigma of 0.1
 C40, C41, C42, C43, C44, C45
 with sigma of 0.1
4. Rigid bond restraints
 N3, C36, N4, C37, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C40, C41, C42, C43, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Zn2, N3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Zn2, O9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C39, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O4, O9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
C37 \\sim C38 \\sim N4: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3.8A
Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
6.a :
 N3(C36,N4,C37,C38,C39), C40(C41,C42,C43,C44,C45)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C32(H32),
  C33(H33), C34(H34), C35(H35), C51(H51), C52(H52), C53(H53), C36(H36),
 C37(H37), C38(H38), C41(H41), C42(H42), C43(H43), C44(H44)
;
_shelx_res_checksum              14373
_olex2_submission_special_instructions 'No special instructions were received'