Syntheses and structures of two novel fluorescent metal‒organic frameworks generated from a tridentate donor‒acceptor motif ligand
Zhao, Yong-Jin; Ma, Jian-Ping; Fan, Jianzhong; Geng, Yan; Dong, Yu-Bin; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620006488

data_2022128
_publ_section_title
;
 Syntheses and structures of two novel fluorescent metal--organic
 frameworks generated from a tridentate donor--acceptor motif ligand
;
_journal_coeditor_code           OV3137
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620006488
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Cd (C48 H37 N O6) (H2 O)3]'
_chemical_formula_moiety         'C48 H43 Cd N O9'
_chemical_formula_sum            'C48 H43 Cd N O9'
_chemical_formula_weight         890.23
_chemical_name_systematic
<i>catena</i>-Poly[[triaquacadmium(II)]-\m-10-(4-carboxyphenyl)-4,4'-(4,4,8,8,12,12-hexamethyl-8,12-dihydro-4<i>H</i>-benzo[9,1]quinolizino[3,4,5,6,7-<i>defg</i>]acridine-2,6-diyl)dibenzoato]
_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
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                89.106(3)
_cell_angle_beta                 87.402(3)
_cell_angle_gamma                66.982(4)
_cell_formula_units_Z            2
_cell_length_a                   10.5570(4)
_cell_length_b                   11.7711(5)
_cell_length_c                   20.7242(9)
_cell_measurement_reflns_used    10301
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.2260
_cell_measurement_theta_min      9.5190
_cell_volume                     2367.86(18)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al</i>., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al</i>., 2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2018 (L\"ubben <i>et al</i>., 2019)
;
_computing_structure_solution
;
olex2.solve (Dolomanov <i>et al</i>., 2009)
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.9748
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku OD SuperNova Dual source diffractometer with an Eos detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16373
_diffrn_reflns_theta_full        71.17
_diffrn_reflns_theta_max         71.17
_diffrn_reflns_theta_min         4.08
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.118
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.872
_refine_diff_density_min         -1.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         8943
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+4.4919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                8633
_reflns_number_total             8943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ov3137sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2367.88(16)
_cod_database_code               2022128