Phosphorus Complexes of meso-Triaryl-25-oxasmaragdyrins.
Kalita, Hemanta; Lee, Way-Zen; Ravikanth, Mangalampalli; Inorganic chemistry 53 (2014) 9431–9438; doi:10.1021/ic501629n

data_4340842
_publ_section_title
;
 Phosphorus Complexes of meso-Triaryl-25-oxasmaragdyrins.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9431
_journal_page_last               9438
_journal_paper_doi               10.1021/ic501629n
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C44 H33 N4 O3 P'
_chemical_formula_sum            'C44 H33 N4 O3 P'
_chemical_formula_weight         696.71
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.730(5)
_cell_angle_beta                 80.208(5)
_cell_angle_gamma                89.199(6)
_cell_formula_units_Z            2
_cell_length_a                   8.7643(5)
_cell_length_b                   11.0201(8)
_cell_length_c                   20.4623(18)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1916.1(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17465
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_correction_T_min  0.9242
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1049P)^2^+0.3303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1887
_refine_ls_wR_factor_ref         0.2071
_reflns_number_gt                4330
_reflns_number_total             6724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501629n_si_002.cif
_cod_data_source_block           a15721
_cod_depositor_comments          'Adding full bibliography for 4340842.cif.'
_cod_database_code               4340842