data_5000367
_chemical_formula_moiety         'C33 H35 B1 Mg1 N6 O1'
_chemical_formula_sum            'C33 H35 B Mg N6 O'
_chemical_formula_weight         566.797
_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'
_cell_angle_alpha                90
_cell_angle_beta                 104.195(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6570(17)
_cell_length_b                   14.3391(15)
_cell_length_c                   15.3148(17)
_cell_measurement_reflns_used    72
_cell_measurement_temperature    151
_cell_measurement_theta_max      10.48
_cell_measurement_theta_min      9.64
_cell_volume                     3120.4(6)
_diffrn_ambient_temperature      151
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8712
_diffrn_reflns_theta_full        25.0016
_diffrn_reflns_theta_max         25.0016
_diffrn_reflns_theta_min         3.08983
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_count 400
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.0873
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.31
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       0.00000141(14)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.4892
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         3501
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          50
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.03F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0465
_reflns_number_gt                3036
_reflns_number_total             5487
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C33 H35 B1 Mg1 N6 O1'
_cod_database_code               5000367