Diethyl [(9-anthryl)(4-methylanilino)methyl]phosphonate
Kraicheva, Ivanka; Tsacheva, Ivelina; Vodenicharova, Elitsa; Tashev, Emil; Troev, Kolio; Acta Crystallographica Section E 67 (2011) o1980–; doi:10.1107/S1600536811025943

data_2231231
_publ_section_title
;
 Diethyl [(9-anthryl)(4-methylanilino)methyl]phosphonate
;
_journal_coeditor_code           NG5182
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1980
_journal_paper_doi               10.1107/S1600536811025943
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H28 N O3 P'
_chemical_formula_moiety         'C26 H28 N O3 P'
_chemical_formula_sum            'C26 H28 N O3 P'
_chemical_formula_weight         433.46
_chemical_melting_point_gt       406
_chemical_melting_point_lt       407
_chemical_name_systematic
;
Diethyl [(9-anthryl)(4-methylanilino)methyl]phosphonate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                75.865(3)
_cell_angle_beta                 76.780(4)
_cell_angle_gamma                74.927(3)
_cell_formula_units_Z            4
_cell_length_a                   9.5990(3)
_cell_length_b                   12.6386(5)
_cell_length_c                   20.2131(7)
_cell_measurement_reflns_used    6846
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      31.3387
_cell_measurement_theta_min      2.7549
_cell_volume                     2260.14(15)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2010)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008'
_computing_structure_solution    'SHELXS97 (Sheldrick 2008)'
_diffrn_ambient_temperature      290
_diffrn_detector_area_resol_mean 10.3974
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20827
_diffrn_reflns_theta_full        30.030
_diffrn_reflns_theta_max         30.031
_diffrn_reflns_theta_min         2.7549
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         12691
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0559
_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^)+(0.0574P)^2^+0.3871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                8114
_reflns_number_total             12691
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5182.cif
_cod_data_source_block           I
_cod_original_cell_volume        2260.13(14)
_cod_database_code               2231231
_cod_database_fobs_code          2231231