10-Vertex closo-carborane: a unique ligand platform for porous coordination polymers
Boldog, Ishtvan; Bereciartua, Pablo J.; Bulánek, Roman; Kučeráková, Monika; Tomandlová, Markéta; Dušek, Michal; Macháček, Jan; De Vos, Dirk; Baše, Tomáš; CrystEngComm 18 (2016) 2036–; doi:10.1039/C5CE02501J

data_7224265
_publ_section_title
;
 10-Vertex closo-carborane: a unique ligand platform for porous
 coordination polymers
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2036
_journal_paper_doi               10.1039/C5CE02501J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C27.512 H58.127 B24 N3.102 O16.102 Zn4'
_chemical_formula_sum            'C27.512 H58.127 B24 N3.102 O16.102 Zn4'
_chemical_formula_weight         1211.1
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_update_record
;
2015-12-01 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.8189(4)
_cell_length_b                   23.3745(5)
_cell_length_c                   12.7036(3)
_cell_measurement_reflns_used    24854
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      67.1
_cell_measurement_theta_min      3.77
_cell_volume                     6182.0(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            39972
_diffrn_reflns_theta_full        67.09
_diffrn_reflns_theta_max         67.09
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    2.206
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.3008
_exptl_crystal_description       equant
_exptl_crystal_F_000             2455
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.105
_refine_diff_density_max         2.91
_refine_diff_density_min         -1.89
_refine_ls_abs_structure_details
'  4020 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.47(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.70
_refine_ls_goodness_of_fit_ref   2.65
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    69
_refine_ls_number_parameters     454
_refine_ls_number_reflns         9754
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.0331
_refine_ls_shift/su_mean         0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1675
_reflns_number_gt                8919
_reflns_number_total             9754
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c5ce02501j2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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 7224263--7224265.cif.

The following automatic conversions were performed:

data name '_atom_site_site_symmetry_mutiplicity' was replaced with
'_atom_site_site_symmetry_multiplicity' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_Hall     'P -2xabc;-2yab;2zc'
_cod_database_code               7224265