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_7224264
_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         'C11 H16 B16 Cu2 O11.4'
_chemical_formula_sum            'C11 H16 B16 Cu2 O11.4'
_chemical_formula_weight         630.7
_chemical_name_systematic        ' ?'
_space_group_IT_number           109
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      109
_symmetry_space_group_name_Hall  'I 4bw -2'
_symmetry_space_group_name_H-M   'I 41 m d'
_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            8
_cell_length_a                   31.1622(12)
_cell_length_b                   31.1622(12)
_cell_length_c                   11.1615(5)
_cell_measurement_reflns_used    5177
_cell_measurement_temperature    299.0(10)
_cell_measurement_theta_max      66.92
_cell_measurement_theta_min      2.8
_cell_volume                     10838.7(8)
_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      299
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_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  0.0398
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14479
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        65.82
_diffrn_reflns_theta_max         67.01
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.692
_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            blue
_exptl_crystal_density_diffrn    0.773
_exptl_crystal_description       'polygon shape'
_exptl_crystal_F_000             2490
_exptl_crystal_size_max          0.2501
_exptl_crystal_size_mid          0.2336
_exptl_crystal_size_min          0.2217
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.72
_refine_ls_abs_structure_details
'  2173 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    4.53
_refine_ls_goodness_of_fit_ref   4.16
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    33
_refine_ls_number_parameters     203
_refine_ls_number_reflns         4752
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0928
_refine_ls_shift/su_max          0.0300
_refine_ls_shift/su_mean         0.0044
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.1945
_reflns_number_gt                3944
_reflns_number_total             4752
_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.
;
_cod_original_sg_symbol_Hall     'I 41b;-2'
_cod_database_code               7224264