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_4515859
_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            'C59 H44 Cl3 N2 O2 P2 Ru'
_chemical_formula_weight         1082.32
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 121.360(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.173(9)
_cell_length_b                   18.901(6)
_cell_length_c                   23.601(12)
_cell_measurement_reflns_used    9174
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.85
_cell_volume                     10351(7)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_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  0.0628
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52521
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.762
_diffrn_reflns_theta_min         2.380
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       prism
_exptl_crystal_F_000             4356
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   0.894
_exptl_transmission_factor_min   0.789
_refine_diff_density_max         1.537
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.467
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         9841
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.467
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.2589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1825
_refine_ls_wR_factor_ref         0.2238
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6522
_reflns_number_total             9841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b01983_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4515859
_shelxl_version_number           2014/6
_shelx_res_checksum              65523
_shelx_hkl_checksum              8134