Nanotubular Hydrogen-Bonded Organic Framework Architecture of 1,2-Phenylenediboronic Acid Hosting Ice Clusters
Durka, Krzysztof; Jarzembska, Katarzyna N.; Kamiński, Radosław; Luliński, Sergiusz; Serwatowski, Janusz; Woźniak, Krzysztof; Crystal Growth & Design 13 (2013) 4181–; doi:10.1021/cg401087j

data_4508324
_publ_section_title
;
 Nanotubular Hydrogen-Bonded Organic Framework Architecture of
 1,2-Phenylenediboronic Acid Hosting Ice Clusters
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4181
_journal_paper_doi               10.1021/cg401087j
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C6 H8 B2 O4'
_chemical_formula_sum            'C6 H8 B2 O4'
_chemical_formula_weight         165.74
_chemical_melting_point          121
_chemical_name_systematic
; 
 1,2-phenylenediboronic acid   
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   29.4749(7)
_cell_length_b                   29.4749(7)
_cell_length_c                   6.1687(3)
_cell_measurement_reflns_used    1308
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      2.08
_cell_volume                     4641.2(3)
_computing_cell_refinement       'Bruker APEX2 software'
_computing_data_collection       'Bruker APEX2 software (APEX2, 2010)'
_computing_data_reduction
;
SAINT intergration software (SAINT, 2010),
SORTAV (Blessing, 1995)
;
_computing_molecular_graphics    'Diamond 3.0d (Diamond, 2005)'
_computing_structure_refinement
;
 JANA2006
;
_computing_structure_solution
;
 JANA2006
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX II CCD camera'
_diffrn_measured_fraction_theta_full 29.96
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'omega scans'
_diffrn_orient_matrix_type       'X-axis to radiation source'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            29034
_diffrn_source                   'rotating-anode X-ray source'
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.99213
_exptl_absorpt_correction_T_min  0.98642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R. H. Blessing, Acta Cryst., 1995, A51, 33
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.0671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unspecified
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.49
_refine_ls_goodness_of_fit_ref   1.78
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    48
_refine_ls_number_parameters     109
_refine_ls_number_reflns         4028
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.0492
_refine_ls_shift/su_mean         0.0043
_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          0.0646
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                1707
_reflns_number_total             4028
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cg401087j_si_002.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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_cell_volume        4641.19(2)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4508324
_diffrn_measured_fraction_theta_min 2.08