A <i>P</i>,<i>O</i>,<i>P</i>'-tridentate mixed-donor scorpionate ligand: 6-[4,6-bis(diphenylphosphino)-10<i>H</i>-phenoxazin-10-yl]hexan-1-ol
Marimuthu, Thashree; Bala, Muhammad D.; Friedrich, Holger B.; Acta Crystallographica Section E 64 (2008) o1984–o1985; doi:10.1107/S1600536808030134

data_2219688
_publ_section_title
;
 A <i>P</i>,<i>O</i>,<i>P</i>'-tridentate mixed-donor scorpionate
 ligand:
 6-[4,6-bis(diphenylphosphino)-10<i>H</i>-phenoxazin-10-yl]hexan-1-ol
;
_journal_coeditor_code           RT2023
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1984
_journal_page_last               o1985
_journal_paper_doi               10.1107/S1600536808030134
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C42 H39 N O2 P2'
_chemical_formula_moiety         'C42 H39 N O2 P2'
_chemical_formula_sum            'C42 H39 N O2 P2'
_chemical_formula_weight         651.68
_chemical_name_systematic
;
6-[4,6-bis(diphenylphosphino)-10<i>H</i>-phenoxazin-10-yl]hexan-1-ol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                75.7770(10)
_cell_angle_beta                 88.5830(10)
_cell_angle_gamma                79.453(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4258(2)
_cell_length_b                   11.1402(3)
_cell_length_c                   15.3590(4)
_cell_measurement_reflns_used    5800
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.39
_cell_volume                     1699.60(7)
_computing_cell_refinement       'SAINT-NT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-NT (Bruker, 2005)'
_computing_molecular_graphics
'PLATON (Spek, 2003) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30269
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismic
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8211
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+0.218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                6458
_reflns_number_total             8211
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rt2023.cif
_cod_data_source_block           I
_cod_database_code               2219688
_cod_database_fobs_code          2219688