Crystal structure of aqua-2-(3-aminophenyl)-1,3,2-dioxaborole dihydrate, C12H12BNO3 · 2H2O
Araceli Vega; Maria Zarate; Hugo Tlahuext; Herbert Höpfl; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 676–; doi:

data_8102835
_publ_section_title
;
 Crystal structure of aqua-2-(3-aminophenyl)-1,3,2-dioxaborole
 dihydrate, C12H12BNO3 &#x00B7; 2H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              676
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C12 H12 B N O3, 2(H2 O)'
_chemical_formula_sum            'C12 H16 B N O5'
_chemical_formula_weight         265.07
_chemical_melting_point          448
_chemical_name_systematic
;
aqua-2-(3-aminophenyl)-1,3,2-dioxaborole dihydrate
;
_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
_audit_update_record
;
2010-04-29 # Formatted by publCIF
;
_cell_angle_alpha                81.671(3)
_cell_angle_beta                 84.011(3)
_cell_angle_gamma                75.268(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8983(13)
_cell_length_b                   8.0107(13)
_cell_length_c                   10.5407(18)
_cell_measurement_reflns_used    2958
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.65
_cell_volume                     636.60(18)
_computing_cell_refinement       'SAINT-Plus NT [25]'
_computing_data_collection       'SMART [24]'
_computing_data_reduction        'SAINT-Plus NT'
_computing_molecular_graphics    SHELXTL-NT
_computing_publication_material
;  
PLATON [27]; and publCIF [28]
;
_computing_structure_refinement  SHELXTL-NT)
_computing_structure_solution    'SHELXTL-NT [26]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6142
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS [23]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2239
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0443P)^2^+0.2141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                1976
_reflns_number_total             2239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3161.cff
_cod_data_source_block           cyntunom
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102835