4-Bromophenylboronic acid ethanol 0.04-solvate
Bhuvanesh, Nattamai S. P.; Reibenspies, Joseph H.; Acta Crystallographica Section E 61 (2005) o362–o364; doi:10.1107/S1600536804033744

data_2205076
_publ_section_title
;
 4-Bromophenylboronic acid ethanol 0.04-solvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o362
_journal_page_last               o364
_journal_paper_doi               10.1107/S1600536804033744
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C6 H6 B Br O2, 0.04 C2 H6 O1'
_chemical_formula_moiety         'C6 H6 B Br O2, 0.04 C2 H6 O1'
_chemical_formula_sum            'C6.08 H6.24 B Br O2.04'
_chemical_formula_weight         202.67
_chemical_name_common            'p-bromophenylboronic acid'
_chemical_name_systematic
;
 4-bromophenylboronic acid'
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.902(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   29.1857(11)
_cell_length_b                   9.8249(4)
_cell_length_c                   12.0285(5)
_cell_measurement_reflns_used    5323
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      58.54
_cell_measurement_theta_min      3.10
_cell_volume                     3375.0(2)
_computing_cell_refinement
'CELL-NOW (Sheldrick, 2003) and SAINT (Bruker--Nonius, 2003)'
_computing_data_collection       'FRAMBO (Bruker--Nonius, 2003)'
_computing_data_reduction
;
SAINT
;
_computing_molecular_graphics
'X-seed (Barbour, 1999) and Diamond (Brandenbourg, 2001)'
_computing_publication_material
;SHELXTL (Sheldrick, 2001) and Platon (Spek, 2004)  as incorporated
in WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2001)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'BRUKER GADDS D8 Discover'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15334
_diffrn_reflns_theta_full        58.93
_diffrn_reflns_theta_max         58.93
_diffrn_reflns_theta_min         6.20
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.169
_exptl_absorpt_correction_T_max  0.7905
_exptl_absorpt_correction_T_min  0.6382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1585
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.951
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0951P)^2^+7.7358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                1953
_reflns_number_total             2529
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6113.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_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      'C 2/m'
_cod_database_code               2205076
_cod_database_fobs_code          2205076