Rational synthesis, crystal structure, and sensing and adsorption properties of luminescent metal‒organic frameworks
Fan, Chuanbin; Zong, Ziao; Meng, Xiangmin; Zhang, Xia; Zhang, Xiaoyin; Zhang, Dongmei; Xu, Cungang; Wang, Hu; Fan, Yuhua; CrystEngComm 21 (2019) 4880–; doi:10.1039/C9CE00545E

data_7234928
_publ_section_title
;
 Rational synthesis, crystal structure, and sensing and adsorption
 properties of luminescent metal--organic frameworks
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4880
_journal_paper_doi               10.1039/C9CE00545E
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C40 H36 Cd3 N4 O18'
_chemical_formula_sum            'C40 H36 Cd3 N4 O18'
_chemical_formula_weight         1197.93
_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             2018-05-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2018-10-19 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                66.9050(10)
_cell_angle_beta                 74.382(2)
_cell_angle_gamma                71.258(2)
_cell_formula_units_Z            1
_cell_length_a                   9.7767(8)
_cell_length_b                   10.1909(8)
_cell_length_c                   12.5613(10)
_cell_measurement_reflns_used    4255
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.073
_cell_measurement_theta_min      2.231
_cell_volume                     1075.35(15)
_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      173
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8198
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.077
_diffrn_reflns_theta_min         1.787
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0576 before and 0.0377 after correction. The Ratio of minimum to maximum transmission is 0.8491. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details          TITL
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4171
_refine_ls_number_restraints     260
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0337P)^2^+0.3118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3777
_reflns_number_total             4171
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00545e2.cif
_cod_data_source_block           mo_20180474-zghy-15_0m_sq_s
_cod_database_code               7234928
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.836
_shelx_estimated_absorpt_t_min   0.670
_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 O(H) groups
2. Restrained distances
 O6-H6B
 0.84 with sigma of 0.02
 H6B-H6A
 1.46 with sigma of 0.02
 O5-H5A
 0.84 with sigma of 0.02
 O5-H5B
 0.84 with sigma of 0.02
3. Rigid bond restraints
 O1, Cd1
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O9, Cd1
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
O1 \\sim Cd1: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
Cd1 \\sim O9: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Rotating group:
 O6(H6A)
6.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C18(H18A,H18B)
6.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C13(H13), C11(H11), C17(H17), C6(H6), C16(H16), C19(H19), C3(H3),
 C4(H4), C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'