4-(Dimethylamino)pyridine (DMAP) as an Acid-Modulated Donor Ligand for PAH Dearomatization
Myers, Jeffery T.; Dakermanji, Steven J.; Chastanet, Timothy R.; Shivokevich, Philip J.; Strausberg, Laura J.; Sabat, Michal; Myers, William H.; Harman, W. Dean; Organometallics 36 (2016) 543–; doi:10.1021/acs.organomet.6b00780

data_4086813
_publ_section_title
;
 4-(Dimethylamino)pyridine (DMAP) as an Acid-Modulated Donor Ligand for
 PAH Dearomatization
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              543
_journal_paper_doi               10.1021/acs.organomet.6b00780
_journal_volume                  36
_journal_year                    2016
_chemical_formula_sum            'C31 H38 B Mo N9 O3'
_chemical_formula_weight         691.45
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 111.0993(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2403(6)
_cell_length_b                   13.9028(6)
_cell_length_c                   16.4382(7)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      31.56
_cell_measurement_theta_min      3.22
_cell_volume                     3249.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            81168
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.213
_diffrn_reflns_theta_min         3.218
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_correction_T_min  0.6982
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.511
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         16014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+1.8879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1359
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11062
_reflns_number_total             16014
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00780_si_002.cif
_cod_data_source_block           C31H38BN9O3Mo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4086813.cif.
;
_cod_database_code               4086813
_shelx_estimated_absorpt_t_min   0.844
_shelx_estimated_absorpt_t_max   0.940
_shelxl_version_number           2014-3
_shelx_res_checksum              22211
_shelx_hkl_checksum              23070