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_4508325
_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_sum            'C6 H12 B2 O6'
_chemical_formula_weight         201.8
_chemical_melting_point          121
_chemical_name_systematic
; 
 1,2-phenylenediboronic acid   
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.438(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2581(6)
_cell_length_b                   5.1451(3)
_cell_length_c                   16.8214(10)
_cell_measurement_reflns_used    1193
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.21
_cell_measurement_theta_min      2.08
_cell_volume                     973.48(10)
_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                 'APEXII CCD camera'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.87
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII'
_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
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15047
_diffrn_reflns_theta_full        33.7
_diffrn_reflns_theta_max         38.27
_diffrn_reflns_theta_min         2.14
_diffrn_source                   'rotating-anode X-ray source'
_exptl_absorpt_coefficient_mu    0.117
_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    1.3763
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       unspecified
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.56
_refine_ls_goodness_of_fit_ref   1.29
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    38
_refine_ls_number_parameters     170
_refine_ls_number_reflns         4326
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.0485
_refine_ls_shift/su_mean         0.0028
_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          0.0328
_refine_ls_wR_factor_ref         0.0362
_reflns_number_gt                2517
_reflns_number_total             4326
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cg401087j_si_002.cif
_cod_data_source_block           1b
_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_database_code               4508325