(<i>N</i>→ <i>B</i>)-4-Methyl-3-pyridyl[<i>N</i>-methyliminodiacetate-<i>O</i>,<i>O</i>',<i>N</i>]borane
Dabrowski, Marek; Durka, Krzysztof; Serwatowski, Janusz; Acta Crystallographica Section E 68 (2012) o3070–; doi:10.1107/S1600536812040974

data_2236395
_publ_section_title
;
 (<i>N</i>\\rightarrow
 <i>B</i>)-4-Methyl-3-pyridyl[<i>N</i>-methyliminodiacetate-<i>O</i>,<i>O</i>',<i>N</i>]borane
;
_journal_coeditor_code           IS5196
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3070
_journal_paper_doi               10.1107/S1600536812040974
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C11 H13 B N2 O4'
_chemical_formula_moiety         'C11 H13 B N2 O4'
_chemical_formula_sum            'C11 H13 B N2 O4'
_chemical_formula_weight         248.04
_chemical_name_systematic
;
(<i>N</i>\\rightarrow<i>B</i>)-4-Methyl-3-pyridyl[<i>N</i>-
methyliminodiacetate-<i>O</i>,<i>O'</i>,<i>N</i>]borane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.91(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.306(3)
_cell_length_b                   14.7425(4)
_cell_length_c                   10.8281(19)
_cell_measurement_reflns_used    9561
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.2014
_cell_measurement_theta_min      1.8907
_cell_volume                     1157.8(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.4441
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Agilent Xcalibur Opal'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26273
_diffrn_reflns_theta_full        32.27
_diffrn_reflns_theta_max         32.27
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unshaped
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0715P)^2^+0.4349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                3148
_reflns_number_total             3993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            is5196.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236395
_cod_database_fobs_code          2236395