Titanium complexes of bis(1°-amido)cyclodiphosph(III)azanes and bis(1°-amido)cyclodiphosph(V)azanes: facial versus lateral coordination †
Moser, Daniel F.; Carrow, Christopher J.; Stahl, Lothar; Staples, Richard J.; Journal of the Chemical Society, Dalton Transactions  (2001) 1246–; doi:10.1039/b007877h

data_7010303
_publ_section_title
;
 Titanium complexes of bis(1\%-amido)cyclodiphosph(III)azanes and
 bis(1\%-amido)cyclodiphosph(V)azanes: facial versus lateral
 coordination&#x200A;&#x2020;
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_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1246
_journal_paper_doi               10.1039/b007877h
_journal_year                    2001
_chemical_formula_sum            'C32 H56 N6 O P2'
_chemical_formula_weight         602.77
_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                89.14(3)
_cell_angle_beta                 78.07(3)
_cell_angle_gamma                68.42(3)
_cell_formula_units_Z            2
_cell_length_a                   9.882(2)
_cell_length_b                   10.931(2)
_cell_length_c                   18.481(4)
_cell_measurement_reflns_used    67
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.23
_cell_measurement_theta_min      2.97
_cell_volume                     1812.2(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.827
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10728
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0042(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.1051
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+3.2470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2203
_refine_ls_wR_factor_ref         0.2424
_reflns_number_gt                5343
_reflns_number_total             7478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007877h.txt
_cod_data_source_block           3
_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 
;
_cod_original_cell_volume        1812.2(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010303