[2,2'-Iminodiethanolato(2{-})-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'][4-(methoxycarbonylmethyl)phenyl]boron
Zein, Ahmed L.; Dawe, Louise N.; Georghiou, Paris E.; Acta Crystallographica Section E 66 (2010) o2646–; doi:10.1107/S1600536810037864

data_2227422
_publ_section_title
;
 [2,2'-Iminodiethanolato(2{-})-\k^3^<i>O</i>,<i>N</i>,<i>O</i>'][4-(methoxycarbonylmethyl)phenyl]boron
;
_journal_coeditor_code           FJ2337
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2646
_journal_paper_doi               10.1107/S1600536810037864
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C13 H18 B N O4'
_chemical_formula_moiety         'C13 H18 B N O4'
_chemical_formula_sum            'C13 H18 B N O4'
_chemical_formula_weight         263.10
_chemical_melting_point_gt       452
_chemical_melting_point_lt       453
_chemical_name_systematic
;
[2,2'-Iminodiethanolato(2-)-\k^3^<i>O</i>,<i>N</i>,<i>O</i>'][4-
(methoxycarbonylmethyl)phenyl]boron
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   8.3776(11)
_cell_length_b                   8.9269(11)
_cell_length_c                   17.369(2)
_cell_measurement_reflns_used    5108
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.5672
_cell_measurement_theta_min      2.5654
_cell_volume                     1299.0(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite - Rigaku SHINE'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16363
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9968
_exptl_absorpt_correction_T_min  0.9852
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Higashi, 1999)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0529P)^2^+0.4126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                1707
_reflns_number_total             1725
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2337.cif
_cod_data_source_block           I
_cod_database_code               2227422
_cod_database_fobs_code          2227422