Mono- and bis-(iminophosphoranyl)methane titanium complexes
Kamalesh Babu, Ruppa P.; McDonald, Robert; Cavell, Ronald G.; Journal of the Chemical Society, Dalton Transactions  (2001) 2210–; doi:10.1039/b010112p

data_7010528
_publ_section_title
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 Mono- and bis-(iminophosphoranyl)methane titanium complexes
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2210
_journal_paper_doi               10.1039/b010112p
_journal_year                    2001
_chemical_formula_sum            'C25 H44 Cl4 N2 P2 Ti2'
_chemical_formula_weight         672.16
_chemical_name_systematic
; 
? 
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_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
_cell_angle_alpha                77.264(5)
_cell_angle_beta                 87.215(5)
_cell_angle_gamma                80.334(5)
_cell_formula_units_Z            4
_cell_length_a                   8.2280(6)
_cell_length_b                   14.4238(11)
_cell_length_c                   29.3043(13)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.92
_cell_measurement_theta_min      27.01
_cell_volume                     3343.8(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            9549
_diffrn_reflns_theta_max         57.49
_diffrn_reflns_theta_min         3.09
_diffrn_standards_interval_count 297
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.032
_exptl_absorpt_correction_T_max  .3060
_exptl_absorpt_correction_T_min  .0397
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         .816
_refine_diff_density_min         -.888
_refine_diff_density_rms         .123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         8832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_obs          0.0749
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.1412P)^2^+4.2434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2179
_refine_ls_wR_factor_obs         0.2018
_reflns_number_observed          7138
_reflns_number_total             8832
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b010112p.txt
_cod_data_source_block           rgc9806
_cod_depositor_comments
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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:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.1412P)^2^+4.2434P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.1412P)^2^+4.2434P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010528