Structural investigations of phosphorus–nitrogen compounds. 5. Relationships between molecular parameters of 2,2-diphenyl-4,6-<i>cis</i>-oxytetra(ethyleneoxy)-4,6-<i>R</i>~2~-cyclotriphosphazatrienes (<i>R</i> = Cl, OCH~2~CF~3~, OPh, OMe, NHPh, NHBu^<i>t^</i>) and substituent basicity constants
Beşli, Serap; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; Kılıç, Adem; Mayer, Thomas A.; Shaw, Robert A.; Acta Crystallographica Section B 58 (2002) 1067–1073; doi:10.1107/S0108768102018608

data_2103477
_publ_section_title
;Structural investigations of phosphorus--nitrogen compounds. 5. Relationships
 between molecular parameters of
 2,2-diphenyl-4,6-<i>cis</i>-oxytetra(ethyleneoxy)-4,6-<i>R</i>~2~-cyclotriphosphazatrienes
 (<i>R</i> = Cl, OCH~2~CF~3~, OPh, OMe, NHPh, NHBu^<i>t^</i>) and substituent
 basicity constants
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1067
_journal_page_last               1073
_journal_paper_doi               10.1107/S0108768102018608
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C32 H40 N5 O6 P3'
_chemical_formula_weight         683.60
_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                114.81(3)
_cell_angle_beta                 93.81(3)
_cell_angle_gamma                103.59(3)
_cell_formula_units_Z            2
_cell_length_a                   10.519(2)
_cell_length_b                   12.694(3)
_cell_length_c                   14.340(3)
_cell_measurement_reflns_used    11413
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1659.6(8)
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19478
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.9829
_exptl_absorpt_correction_T_min  0.9340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.647
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         7460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.647
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0981P)^2^+3.4222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                6157
_reflns_number_total             7460
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            bm0058.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1659.6(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2103477
_cod_database_fobs_code          2103477