Synthesis of 2-Substituted 1,2-Dihydronaphthalenes and 1,2-Dihydroanthracenes Using a Recyclable Molybdenum Dearomatization Agent
Myers, Jeffery T.; Shivokevich, Philip J.; Pienkos, Jared A.; Sabat, Michal; Myers, William H.; Harman, W. Dean; Organometallics 34 (2015) 3648–; doi:10.1021/acs.organomet.5b00509

data_4087696
_publ_section_title
;
 Synthesis of 2-Substituted 1,2-Dihydronaphthalenes and
 1,2-Dihydroanthracenes Using a Recyclable Molybdenum Dearomatization
 Agent
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3648
_journal_paper_doi               10.1021/acs.organomet.5b00509
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C32 H42 B Mo N9 O4'
_chemical_formula_weight         723.50
_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-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.4488(9)
_cell_length_b                   21.3636(15)
_cell_length_c                   24.1495(16)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      29.83
_cell_measurement_theta_min      3.29
_cell_volume                     6938.5(8)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0359
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            125378
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.168
_diffrn_reflns_theta_min         3.286
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.7001
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         10233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0480P)^2^+5.0932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8109
_reflns_number_total             10233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00509_si_002.cif
_cod_data_source_block           C32H42BN9O4Mo
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4087696
_shelx_estimated_absorpt_t_min   0.012
_shelx_estimated_absorpt_t_max   0.896