Acid-induced Zn(ii)-based metal‒organic frameworks for encapsulation and sensitization of lanthanide cations
He, Hongjie; Zhang, Lina; Deng, Mingli; Chen, Zhenxia; Ling, Yun; Chen, Jinxi; Zhou, Yaming; CrystEngComm 17 (2015) 2294–; doi:10.1039/C5CE00083A

data_7219505
_publ_section_title
;
 Acid-induced Zn(ii)-based metal--organic frameworks for encapsulation and
 sensitization of lanthanide cations
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2294
_journal_paper_doi               10.1039/C5CE00083A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C38 H28 N2 O18 Zn3, 2(C3 H7 N O)'
_chemical_formula_sum            'C44 H42 N4 O20 Zn3'
_chemical_formula_weight         1142.92
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-02-02 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.893(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.646(6)
_cell_length_b                   18.345(7)
_cell_length_c                   16.309(6)
_cell_measurement_reflns_used    815
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.134
_cell_measurement_theta_min      2.583
_cell_volume                     4712(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.913
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.892
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7790
_diffrn_reflns_point_group_measured_fraction_full 0.892
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.704
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.829628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       rod
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0821P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1342
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2654
_reflns_number_total             3797
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce00083a2.cif
_cod_data_source_block           a30530b
_cod_depositor_comments
'Adding full bibliography for 7219505--7219506.cif.'
_cod_database_code               7219505
_shelx_estimated_absorpt_t_min   0.645
_shelx_estimated_absorpt_t_max   0.924
_shelxl_version_number           2013-2
_shelx_res_checksum              72931