Two cage-based zinc-tetracarboxylate frameworks with white-light emission
Li, Qipeng; Luo, Jiagang; Wang, Lei; Qi, Cen; Yang, Yongsheng; Zhang, Xinjun; Qian, Jinjie; CrystEngComm 19 (2017) 214–; doi:10.1039/C6CE02281B

data_7227241
_publ_section_title
;
 Two cage-based zinc-tetracarboxylate frameworks with white-light emission
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              214
_journal_paper_doi               10.1039/C6CE02281B
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C24 H15 N3 O15 Zn3'
_chemical_formula_weight         781.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-29 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   23.0687(14)
_cell_length_b                   23.0687(14)
_cell_length_c                   20.7587(17)
_cell_measurement_reflns_used    28847
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.3584
_cell_measurement_theta_min      2.6400
_cell_volume                     9567.0(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            74047
_diffrn_reflns_theta_full        27.26
_diffrn_reflns_theta_max         27.26
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8545
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    0.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.3200
_exptl_crystal_size_mid          0.2800
_exptl_crystal_size_min          0.2200
_platon_squeeze_details
;
;
_refine_diff_density_max         0.859
_refine_diff_density_min         -3.112
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         14242
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.1126
_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^)+(0.1976P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2952
_refine_ls_wR_factor_ref         0.3127
_reflns_number_gt                9133
_reflns_number_total             14242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce02281b2.cif
_cod_data_source_block           FJI-6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227241--7227242.cif.
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_cod_original_sg_symbol_H-M      P-3
_cod_database_code               7227241