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_7219506
_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_sum            'C52 H36 N2 O25 Zn5'
_chemical_formula_weight         1415.68
_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                 94.000(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.145(11)
_cell_length_b                   30.72(3)
_cell_length_c                   22.75(2)
_cell_measurement_reflns_used    987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.054
_cell_measurement_theta_min      2.463
_cell_volume                     8467(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.995
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_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20605
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.100
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
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_exptl_crystal_description       block
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_refine_diff_density_min         -1.071
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0619
_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^)+(0.1518P)^2^+0.2588P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1885
_refine_ls_wR_factor_ref         0.2021
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5465
_reflns_number_total             7520
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           a30530c
_cod_depositor_comments
'Adding full bibliography for 7219505--7219506.cif.'
_cod_original_cell_volume        8468(13)
_cod_database_code               7219506
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_shelx_estimated_absorpt_t_max   0.811
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_shelx_res_checksum              24446