Ligand Excess "Inverse-Defected" Zr<sub>6</sub> Tetrahedral Tetracarboxylate Framework and Its Thermal Transformation.
Nateghi, Bahareh; Domasevitch, Kostiantyn V.; Bulánek, Roman; Janiak, Christoph; Boldog, Ishtvan; Inorganic chemistry 58 (2019) 12786–12797; doi:10.1021/acs.inorgchem.9b01721

data_4345993
_publ_section_title
;
 Ligand Excess &quot;Inverse-Defected&quot; Zr<sub>6</sub> Tetrahedral
 Tetracarboxylate Framework and Its Thermal Transformation.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12786
_journal_page_last               12797
_journal_paper_doi               10.1021/acs.inorgchem.9b01721
_journal_volume                  58
_journal_year                    2019
_chemical_formula_sum            'C80 H64 O32 Zr12.8'
_chemical_formula_weight         2705
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_audit_creation_method           'Jana2006 Version : 25/10/2015'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.9142
_cell_length_b                   17.9142
_cell_length_c                   31.5291
_cell_measurement_temperature    293
_cell_volume                     10118.273
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54051
_exptl_absorpt_coefficient_mu    5.546
_exptl_crystal_density_diffrn    0.8878
_exptl_crystal_F_000             2624
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        20.007
_pd_meas_2theta_range_min        3.016
_pd_meas_number_of_points        439
_pd_proc_2theta_range_max        20.007
_pd_proc_2theta_range_min        3.016
_pd_proc_ls_background_function  '9 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Lorentzian
_pd_proc_ls_prof_R_factor        0.1189
_pd_proc_ls_prof_wR_expected     0.0195
_pd_proc_ls_prof_wR_factor       0.1502
_refine_ls_goodness_of_fit_all   7.72
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    104
_refine_ls_number_parameters     10
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1553
_refine_ls_R_factor_gt           0.1553
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.2065
_refine_ls_wR_factor_gt          0.2065
_cod_data_source_file            ic9b01721_si_002.cif
_cod_data_source_block           2_Guest__Rietveld_with_Zr_modelled_guests
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        10118.3
_cod_database_code               4345993