Syntheses, structures, and photoluminescent properties of ten metal‒organic frameworks constructed by a flexible tetracarboxylate ligand
He, Xiang; Lu, Xiao-Peng; Ju, Zhan-Feng; Li, Chun-Ju; Zhang, Qi-Kai; Li, Ming-Xing; CrystEngComm 15 (2013) 2731–; doi:10.1039/c3ce26864k

data_7210696
_publ_section_title
;
 Syntheses, structures, and photoluminescent properties of ten
 metal--organic frameworks constructed by a flexible tetracarboxylate
 ligand
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2731
_journal_paper_doi               10.1039/c3ce26864k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C24 H22 O14 Zn3, 3(O)'
_chemical_formula_sum            'C24 H26 O17 Zn3'
_chemical_formula_weight         782.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.0500(10)
_cell_angle_beta                 70.9540(10)
_cell_angle_gamma                73.5240(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4354(11)
_cell_length_b                   11.5091(12)
_cell_length_c                   12.1928(12)
_cell_measurement_temperature    296(2)
_cell_volume                     1322.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6960
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    2.787
_exptl_absorpt_correction_T_max  0.9211
_exptl_absorpt_correction_T_min  0.8288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+5.6045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                4040
_reflns_number_total             4596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26864k.txt
_cod_data_source_block           d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210696