Theoretical and Experimental Evaluation of Homo- and Heterodimeric Hydrogen-Bonded Motifs Containing Boronic Acids, Carboxylic Acids, and Carboxylate Anions: Application for the Generation of Highly Stable Hydrogen-Bonded Supramolecular Systems
Rodríguez-Cuamatzi, Patricia; Arillo-Flores, Oscar I.; Bernal-Uruchurtu, Margarita I.; Höpfl, Herbert; Crystal Growth & Design 5 (2005) 167–; doi:10.1021/cg0498453

data_4505049
_publ_section_title
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 Theoretical and Experimental Evaluation of Homo- and Heterodimeric
 Hydrogen-Bonded Motifs Containing Boronic Acids, Carboxylic Acids, and
 Carboxylate Anions:&#x2009; Application for the Generation of Highly
 Stable Hydrogen-Bonded Supramolecular Systems
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              167
_journal_paper_doi               10.1021/cg0498453
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety         'C29 H48 B N O4'
_chemical_formula_sum            'C29 H48 B N O4'
_chemical_formula_weight         485.49
_chemical_melting_point          493.1(10)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.315(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5585(11)
_cell_length_b                   17.4475(19)
_cell_length_c                   16.2530(17)
_cell_measurement_reflns_used    2.25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      2717
_cell_measurement_theta_min      17.75
_cell_volume                     2993.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28567
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.139
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5273
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.343
_refine_ls_R_factor_all          0.1487
_refine_ls_R_factor_gt           0.0913
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+0.6517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1888
_reflns_number_gt                3194
_reflns_number_total             5273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0498453si20040823_022239.cif
_cod_data_source_block           pgzweim
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '219-221_C' was changed to
'493.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4505049