(2-Methoxy-1,3-phenylene)diboronic acid
Dąbrowski, Marek; Luliński, Sergiusz; Serwatowski, Janusz; Acta Crystallographica Section E 64 (2008) o414–o415; doi:10.1107/S160053680800010X

data_2217611
_publ_section_title
;
 (2-Methoxy-1,3-phenylene)diboronic acid
;
_journal_coeditor_code           OM2204
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o414
_journal_page_last               o415
_journal_paper_doi               10.1107/S160053680800010X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C7 H10 B2 O5'
_chemical_formula_moiety         'C7 H10 B2 O5'
_chemical_formula_sum            'C7 H10 B2 O5'
_chemical_formula_weight         195.77
_chemical_melting_point          670
_chemical_name_common            '2-methoxy-1,3-phenylenediboronic acid'
_chemical_name_systematic
;
(2-Methoxy-1,3-phenylene)diboronic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.010(13)
_cell_angle_beta                 81.898(12)
_cell_angle_gamma                77.246(12)
_cell_formula_units_Z            2
_cell_length_a                   5.0261(6)
_cell_length_b                   7.6475(12)
_cell_length_c                   12.4535(19)
_cell_measurement_temperature    100(2)
_cell_volume                     455.85(12)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction (2005)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction (2005)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction (2005)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.6479
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Kuma KM4 CCD'
_diffrn_measurement_method       \w
_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  0.0116
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8626
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction 2005)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.242
_refine_ls_extinction_coef       0.074(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0674P)^2^+0.0064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                1884
_reflns_number_total             2191
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2204.cif
_cod_data_source_block           I
_cod_original_cell_volume        455.85(11)
_cod_database_code               2217611
_cod_database_fobs_code          2217611