A novel type of organometallic 2-R-2,4-dihydro-1H-3,1-benzoxazine with R = [M(η<sup>5</sup>-C<sub>5</sub>H<sub>4</sub>)(CO)<sub>3</sub>] (M = Re or Mn) units. Experimental and computational studies of the effect of substituent R on ring-chain tautomerism.
Oyarzo, Juan; Bosque, Ramón; Toro, Patricia; Silva, Carlos P.; Arancibia, Rodrigo; Font-Bardía, Mercè; Artigas, Vania; Calvis, Carme; Messeguer, Ramon; Klahn, A. Hugo; López, Concepción; Dalton transactions (Cambridge, England : 2003) 48 (2019) 1023–1039; doi:10.1039/c8dt03265c

data_7048356
_publ_section_title
;
 A novel type of organometallic 2-R-2,4-dihydro-1H-3,1-benzoxazine with R
 = [M(\h<sup>5</sup>-C<sub>5</sub>H<sub>4</sub>)(CO)<sub>3</sub>] (M = Re
 or Mn) units. Experimental and computational studies of the effect of
 substituent R on ring-chain tautomerism.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1023
_journal_page_last               1039
_journal_paper_doi               10.1039/c8dt03265c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C16 H12 Mn N O4'
_chemical_formula_sum            'C16 H12 Mn N O4'
_chemical_formula_weight         337.21
_chemical_name_systematic        6d
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-11-22 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.124(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.935(3)
_cell_length_b                   6.1805(5)
_cell_length_c                   15.1240(14)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.85
_cell_measurement_theta_min      2.74
_cell_volume                     2748.1(4)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35346
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.174
_diffrn_reflns_theta_min         2.740
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.649
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4058
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+14.0216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3154
_reflns_number_total             4058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03265c2.cif
_cod_data_source_block           mo_iagvb76_0m_ab
_cod_depositor_comments
'Adding full bibliography for 7048356--7048358.cif.'
_cod_database_code               7048356
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              87564