A new 3D luminescent Ba-organic framework with high open metal sites: CO2 fixation, luminescence sensing, and dye sorption
Wang, Meng; Liu, Jiao; Jin, Jing; Wu, Dan; Yang, Guoping; Zhang, Wen-Yan; Wang, Yao-Yu; CrystEngComm 23 (2021) 663–670; doi:10.1039/D0CE01604G

data_7242166
_publ_section_title
;
 A new 3D luminescent Ba-organic framework with high open metal sites: CO2
 fixation, luminescence sensing, and dye sorption
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              663
_journal_page_last               670
_journal_paper_doi               10.1039/D0CE01604G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C64 H52 Ba3 N2 O16'
_chemical_formula_sum            'C64 H52 Ba3 N2 O16'
_chemical_formula_weight         1517.09
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-09-07 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.369(3)
_cell_length_b                   17.804(3)
_cell_length_c                   25.190(7)
_cell_measurement_reflns_used    9788
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      25.374
_cell_measurement_theta_min      2.341
_cell_volume                     7341(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63859
_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         2.339
_exptl_absorpt_coefficient_mu    1.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       block
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.834
_exptl_transmission_factor_min   0.743
_platon_squeeze_details
;
;
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details
;
 Flack x determined using 5359 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         12925
_refine_ls_number_restraints     513
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0784P)^2^+0.7053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1082
_reflns_Friedel_coverage         0.825
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                12399
_reflns_number_total             12925
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01604g2.cif
_cod_data_source_block           a_a
_cod_database_code               7242166
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.703
_shelx_estimated_absorpt_t_max   0.839
_shelx_res_checksum              6747