Crystal structure of N,N',N'',N'''-tetrakis(4-methylphenyl)diphosphoric tetraamide, C28H32N4O3P2
Mehrdad Pourayoubi; Hassan Fadaei; Atekeh Tarahhomi; Masood Parvez; Zeitschrift für Kristallographie - New Crystal Structures 227 (2012) 205–; doi:

data_8103356
_publ_section_title
;
 Crystal structure of N,N',N'',N'''-tetrakis(4-methylphenyl)diphosphoric
 tetraamide, C28H32N4O3P2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              205
_journal_volume                  227
_journal_year                    2012
_chemical_formula_moiety         'C28 H32 N4 O3 P2'
_chemical_formula_sum            'C28 H32 N4 O3 P2'
_chemical_formula_weight         534.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.0800(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0365(5)
_cell_length_b                   9.6142(2)
_cell_length_c                   22.3704(8)
_cell_measurement_reflns_used    5253
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.7
_cell_volume                     2694.11(15)
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor, 1997 [7])'
_computing_data_collection       'COLLECT (Hooft, 1998 [6])'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997 [7])'
_computing_molecular_graphics    'ORTEP; (Farrugia, 1997 [11])'
_computing_publication_material  'enCIFer (Allen et al., 2004 [10])'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008 [9])'
_computing_structure_solution    'SIR92 (Altomare et al., 1993 [8])'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Nonius APEX2 CCD'
_diffrn_measurement_method       ' \w and \f scans '
_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  0.0911
_diffrn_reflns_av_sigmaI/netI    0.1087
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            10099
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.9941
_exptl_absorpt_correction_T_min  0.9428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV; Blessing, 1997 [5]'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.425
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.425
_refine_ls_R_factor_all          0.1770
_refine_ls_R_factor_gt           0.1070
_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^)+5.5500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1872
_reflns_number_gt                3514
_reflns_number_total             5863
_reflns_threshold_expression     'I > 2.0\s(I)'
_cod_data_source_file            1267-3711.cff
_cod_data_source_block           Global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8103356