Luminescent Response of One Anionic Metal‒Organic Framework Based on Novel Octa-nuclear Zinc Cluster to Exchanged Cations
Li, Bao; Chen, Xi; Yu, Fan; Yu, Wenjing; Zhang, Tianle; Sun, Di; Crystal Growth & Design 14 (2014) 410–; doi:10.1021/cg401766j

data_4509902
_publ_section_title
;
 Luminescent Response of One Anionic Metal--Organic Framework Based on
 Novel Octa-nuclear Zinc Cluster to Exchanged Cations
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              410
_journal_paper_doi               10.1021/cg401766j
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C168 H96 N12 O79 P12 Zn11'
_chemical_formula_weight         4637.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   34.0012(30)
_cell_length_b                   34.0012(30)
_cell_length_c                   154.0023(50)
_cell_measurement_temperature    173(2)
_cell_volume                     154186(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       153
_diffrn_reflns_limit_l_min       -152
_diffrn_reflns_number            17574
_diffrn_reflns_theta_full        21.00
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.9445
_exptl_absorpt_correction_T_min  0.9184
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    0.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             27957
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         17574
_refine_ls_number_restraints     658
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.2588
_refine_ls_R_factor_gt           0.1401
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3510
_refine_ls_wR_factor_ref         0.4341
_reflns_number_gt                5817
_reflns_number_total             17574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401766j_si_002.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRIGONAL' changed to 'trigonal'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        154186.00(1988)
_cod_original_sg_symbol_H-M      'R -3 C'
_cod_database_code               4509902