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_2022127
_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_absolute_configuration unk
_chemical_formula_iupac          'C48 H39 N O6, 1.25C H4 O'
_chemical_formula_moiety         'C48 H39 N O6, 1.25(C H4 O)'
_chemical_formula_sum            'C49.25 H44 N O7.25'
_chemical_formula_weight         765.85
_chemical_name_systematic
;
4,4',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-2,6,10-triyl)tribenzoic acid
methanol 1.25-solvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                75.924(9)
_cell_angle_beta                 79.438(8)
_cell_angle_gamma                86.770(8)
_cell_formula_units_Z            1
_cell_length_a                   9.7380(9)
_cell_length_b                   9.9295(11)
_cell_length_c                   10.8030(10)
_cell_measurement_reflns_used    2337
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8920
_cell_measurement_theta_min      4.0050
_cell_volume                     995.97(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
;
SHELXS2013 (L\"ubben <i>et al</i>., 2019)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.8352
_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           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6941
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             403
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.216
_refine_ls_abs_structure_details
;
(Flack, 1983); indeterminate on the basis of the diffraction data
;
_refine_ls_abs_structure_Flack   -0.3(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         4775
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+0.0126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                4115
_reflns_number_total             4775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ov3137sup1.cif
_cod_data_source_block           H3L
_cod_original_cell_volume        995.97(17)
_cod_database_code               2022127
_cod_database_fobs_code 2022127