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_7227242
_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            'C32 H20 N4 O20 Zn4'
_chemical_formula_weight         1042.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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            18
_cell_length_a                   38.569(9)
_cell_length_b                   38.569(9)
_cell_length_c                   28.647(9)
_cell_measurement_reflns_used    22908
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.6336
_cell_measurement_theta_min      2.1504
_cell_volume                     36905(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            66016
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8673
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    0.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             9360
_exptl_crystal_size_max          0.6000
_exptl_crystal_size_mid          0.6000
_exptl_crystal_size_min          0.5000
_platon_squeeze_details
;
;
_refine_diff_density_max         2.390
_refine_diff_density_min         -1.887
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         14309
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_gt           0.1307
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.3685P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4007
_refine_ls_wR_factor_ref         0.4265
_reflns_number_gt                10914
_reflns_number_total             14309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce02281b2.cif
_cod_data_source_block           FJI-7
_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.
;
_cod_original_cell_volume        36906(17)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7227242