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_4505046
_publ_section_title
;
 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
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_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         'C54 H88 B2 N4 O16'
_chemical_formula_sum            'C54 H88 B2 N4 O16'
_chemical_formula_weight         1070.90
_chemical_melting_point          224.0(10)
_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                 97.710(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6337(12)
_cell_length_b                   15.2001(19)
_cell_length_c                   19.600(2)
_cell_measurement_reflns_used    6854
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.52
_cell_volume                     2844.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Crystals-Cameron
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27109
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5013
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+1.8591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                4575
_reflns_number_total             5013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0498453si20040512_020459.cif
_cod_data_source_block           hirafunm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '223-225' was changed to '224.0(10)'
- 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               4505046