Orthometalated <i>N</i>-(Benzophenoxazine)-<i>o</i>-aminophenol: Phenolato versus Phenoxyl States.
Mondal, Sandip; Bera, Sachinath; Maity, Suvendu; Ghosh, Prasanta; ACS omega 3 (2018) 13323–13334; doi:10.1021/acsomega.8b01983

data_4515860
_publ_section_title
;
 Orthometalated <i>N</i>-(Benzophenoxazine)-<i>o</i>-aminophenol:
 Phenolato versus Phenoxyl States.
;
_journal_issue                   10
_journal_name_full               'ACS omega'
_journal_page_first              13323
_journal_page_last               13334
_journal_paper_doi               10.1021/acsomega.8b01983
_journal_volume                  3
_journal_year                    2018
_chemical_formula_sum            'C41 H29 Br2 Cl2 N2 O2 Os P'
_chemical_formula_weight         1033.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                97.0910(10)
_cell_angle_beta                 107.7940(10)
_cell_angle_gamma                113.5570(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7693(4)
_cell_length_b                   12.6976(4)
_cell_length_c                   14.8599(5)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      2.67
_cell_volume                     1859.94(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0371
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25497
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.899
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    5.802
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   0.869
_exptl_transmission_factor_min   0.784
_refine_diff_density_max         1.233
_refine_diff_density_min         -1.682
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.3404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1198
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5980
_reflns_number_total             6505
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b01983_si_002.cif
_cod_data_source_block           2
_cod_database_code               4515860
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              86727
_shelx_hkl_checksum              6702