Supramolecular Architecture in Some 4-Halophenylboronic Acids
Shimpi, Manishkumar R.; SeethaLekshmi, Nanappan; Pedireddi, Venkateswara Rao; Crystal Growth & Design 7 (2007) 1958–; doi:10.1021/cg060863p

data_4504169
_publ_section_title
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 Supramolecular Architecture in Some 4-Halophenylboronic Acids
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1958
_journal_paper_doi               10.1021/cg060863p
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C6 H6 Br1 B1 O2, 0.75(H2 O)'
_chemical_formula_sum            'C6 H7.5 B Br O2.75'
_chemical_formula_weight         214.48
_chemical_name_systematic        '4-Bromophenylboronic acid hydrate'
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   14.427(9)
_cell_length_b                   24.973(1)
_cell_length_c                   9.901(6)
_cell_measurement_temperature    133(2)
_cell_volume                     3567(3)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINTPLUS
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker, APEX CCD-Area Detector'
_diffrn_measurement_method       SMART
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3585
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    4.561
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0728
_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^)+(0.1456P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2058
_refine_ls_wR_factor_ref         0.2311
_reflns_number_gt                707
_reflns_number_total             1286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060863psi20061129_113515.cif
_cod_data_source_block           seetha76
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 

2021-04-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
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_cod_original_cell_volume        3567(4)
_cod_original_formula_moiety     '2(C6 H6 Br1 B1 O2), 1.5(H2 O)'
_cod_original_formula_sum        'C12 H12 B2 Br2 O5.50'
_cod_original_formula_units_Z    8
_cod_original_formula_weight     425.66
_cod_database_code               4504169
 _chemical_formula_weight data items accordingly. Corrected a typo in the
 _chemical_formula_moiety data value.
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