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_4508326
_publ_section_title
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 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 H8 B2 O4'
_chemical_formula_weight         165.7
_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                 95.392(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8016(4)
_cell_length_b                   11.9737(7)
_cell_length_c                   11.5439(6)
_cell_measurement_reflns_used    1308
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.44
_cell_measurement_theta_min      2.11
_cell_volume                     798.37(8)
_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 0.93
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11303
_diffrn_reflns_theta_full        28.56
_diffrn_reflns_theta_max         29.38
_diffrn_reflns_theta_min         2.46
_diffrn_source                   'rotating-anode X-ray source'
_exptl_absorpt_coefficient_mu    0.109
_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    1.3785
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       unspecified
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.39
_refine_ls_goodness_of_fit_ref   1.26
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    20
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2037
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.0210
_refine_ls_shift/su_mean         0.0018
_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          0.0284
_refine_ls_wR_factor_ref         0.0323
_reflns_number_gt                1342
_reflns_number_total             2037
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cg401087j_si_002.cif
_cod_data_source_block           1c
_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               4508326