The effect of P-cyclohexyl groups on the coordination chemistry of phosphaguanidinates.
Mansfield, Natalie E.; Coles, Martyn P.; Hitchcock, Peter B.; Dalton transactions (Cambridge, England : 2003)  (2006) 2052–2054; doi:10.1039/b601235c

data_7007178
_publ_section_title
;
 The effect of P-cyclohexyl groups on the coordination chemistry of
 phosphaguanidinates.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2052
_journal_page_last               2054
_journal_paper_doi               10.1039/b601235c
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C114 H216 Li6 N12 P6, 4(C7 H8)'
_chemical_formula_sum            'C142 H248 Li6 N12 P6'
_chemical_formula_weight         2350.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
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_audit_creation_date             2005-11-14T10:41:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                89.639(1)
_cell_angle_beta                 85.970(1)
_cell_angle_gamma                87.721(1)
_cell_formula_units_Z            2
_cell_length_a                   14.9993(4)
_cell_length_b                   15.3885(3)
_cell_length_c                   32.7501(7)
_cell_measurement_reflns_used    74116
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.986
_cell_measurement_theta_min      3.395
_cell_measurement_wavelength     0.71073
_cell_volume                     7534.6(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_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      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.233174E-1
_diffrn_orient_matrix_UB_12      0.166325E-1
_diffrn_orient_matrix_UB_13      -0.282081E-1
_diffrn_orient_matrix_UB_21      0.292032E-1
_diffrn_orient_matrix_UB_22      -0.592276E-1
_diffrn_orient_matrix_UB_23      -0.37903E-2
_diffrn_orient_matrix_UB_31      -0.554738E-1
_diffrn_orient_matrix_UB_32      -0.210964E-1
_diffrn_orient_matrix_UB_33      -0.112657E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1121
_diffrn_reflns_av_unetI/netI     0.1425
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            61243
_diffrn_reflns_theta_full        23.07
_diffrn_reflns_theta_max         23.07
_diffrn_reflns_theta_min         3.41
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1357
_refine_ls_number_reflns         20864
_refine_ls_number_restraints     666
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.2003
_refine_ls_R_factor_gt           0.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1098P)^2^+20.3917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2359
_refine_ls_wR_factor_ref         0.2899
_reflns_number_gt                10921
_reflns_number_total             20864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b601235c.txt
_cod_data_source_block           (1)-nov1105
_cod_database_code               7007178