Structure of monomeric [TiCl~4~(hexamethylphosphoric triamide)~2~]
Clegg, W.; O'Neil, P. A.; Henderson, K. W.; Mulvey, R. E.; Acta Crystallographica Section C 49 (1993) 2108–2109; doi:10.1107/S0108270193006973

data_2001157
_publ_section_title
;
 Structure of monomeric [TiCl~4~(hexamethylphosphoric triamide)~2~]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2108
_journal_page_last               2109
_journal_paper_doi               10.1107/S0108270193006973
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '[Ti Cl4(C6 H18 N3 O P)2]'
_chemical_formula_sum            'C12 H36 Cl4 N6 O2 P2 Ti'
_chemical_formula_weight         548.11
_chemical_name_systematic
'trans-tetrachlorobis(hexamethylphosphoric triamide)titanium'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.737(3)
_cell_length_b                   10.096(4)
_cell_length_c                   14.093(6)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      19.86
_cell_measurement_theta_min      11.28
_cell_volume                     1236.2(8)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL93 and local programs'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXTL/PC Users Manual (Sheldrick,1990)'
_diffrn_ambient_temperature      240.0(5)
_diffrn_measurement_device       'Stoe-Siemens diffractometer'
_diffrn_measurement_method       '\w/\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  '0.118 (on F^2^)'
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2627
_diffrn_reflns_theta_max         65.07
_diffrn_reflns_theta_min         5.40
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.311
_exptl_absorpt_correction_T_max  0.107
_exptl_absorpt_correction_T_min  0.005
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.490
_refine_diff_density_min         -0.704
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.12
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_restrained_S_obs      1.145
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_obs          0.0800
_refine_ls_shift/esd_max         <0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1455P)^2^+0.7706P] where P = (Fo^2^ + 2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.226
_reflns_number_observed          1846
_reflns_number_total             2072
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1061.cif
_cod_data_source_block           rem26
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.1455P)^2^+0.7706P] 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^) +
(0.1455P)^2^+0.7706P] 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      P21/n
_cod_database_code               2001157