Crystal structure and Hirshfield analysis of the 4-(di-methyl-amino)-pyridine adduct of 4-meth-oxy-phenyl-borane.
Shooter, Jesse; Allen, Caleb J.; Tinsley, Colby W. K.; Zakharov, Lev N.; Abbey, Eric R.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1747–1750; doi:10.1107/S2056989017015171

data_2311498
_publ_section_title
;
 Crystal structure and Hirshfield analysis of the
 4-(di-methyl-amino)-pyridine adduct of 4-meth-oxy-phenyl-borane.
;
_journal_coeditor_code           LH5853
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1747
_journal_page_last               1750
_journal_paper_doi               10.1107/S2056989017015171
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C14 H19 B N2 O'
_chemical_formula_moiety         'C14 H19 B N2 O'
_chemical_formula_sum            'C14 H19 B N2 O'
_chemical_formula_weight         242.12
_chemical_name_systematic
;
4-(Dimethylamino)pyridine--4-methoxyphenylborane (1/1)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   12.3538(6)
_cell_length_b                   18.7727(10)
_cell_length_c                   23.4056(12)
_cell_measurement_reflns_used    6122
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.52
_cell_measurement_theta_min      3.78
_cell_volume                     5428.1(5)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46022
_diffrn_reflns_theta_full        66.627
_diffrn_reflns_theta_max         66.627
_diffrn_reflns_theta_min         3.777
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0934P)^2^+0.2472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                3948
_reflns_number_total             4800
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5853sup1.cif
_cod_data_source_block           I
_cod_database_code               2311498
_shelx_estimated_absorpt_t_min   0.923
_shelx_estimated_absorpt_t_max   0.961
_shelx_hkl_checksum              24536
_shelx_res_checksum              35583