New Titanium Imido Synthons: Syntheses and Supramolecular Structures
Adams, Nico; Bigmore, Helen R.; Blundell, Timothy L.; Boyd, Catherine L.; Dubberley, Stuart R.; Sealey, Andrew J.; Cowley, Andrew R.; Skinner, Michael E. G.; Mountford, Philip; Inorganic Chemistry 44 (2005) 2882–2894; doi:10.1021/ic050011z

data_4301057
_publ_section_title
;
 New Titanium Imido Synthons: Syntheses and Supramolecular Structures
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2882
_journal_page_last               2894
_journal_paper_doi               10.1021/ic050011z
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         ' C10 H14 Cl2 F5 N3 Ti1 '
_chemical_formula_sum            'C10 H14 Cl2 F5 N3 Ti'
_chemical_formula_weight         390.04
_chemical_melting_point          ?
_chemical_name_systematic        Ti(NC6F5)Cl2(NHMe2)2
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 109.69(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.696(3)
_cell_length_b                   15.569(1)
_cell_length_c                   6.7371(9)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    200
_cell_measurement_theta_max      32
_cell_measurement_theta_min      22
_cell_volume                     1550.1(4)
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.08
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3439
_diffrn_reflns_theta_max         74.27
_diffrn_reflns_theta_min         4.12
_diffrn_standards_decay_%        32.61
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    8.334
_exptl_absorpt_correction_T_max  0.04
_exptl_absorpt_correction_T_min  0.02
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
; 

 Azimutal absorption correction (North et al, 1968) 

;
_exptl_crystal_colour            'orange '
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'fragment '
_exptl_crystal_F_000             789.960
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.60
_refine_ls_extinction_coef       67.5(57)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0778
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1536
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.002145
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;

Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 

 14.1    -1.25     9.02    

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0648
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_gt                1536
_reflns_number_total             1581
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            ic050011zsi20050104_034133_4.cif
_cod_data_source_block           COMPOUND_9
_cod_depositor_comments
;

The following automatic conversions were performed:

_chemical_melting_point value 'not measured' changed to '?' - value

is undefined or not given.

Automatic conversion script

Id: cif_fix_values 1391 2010-09-07 12:51:13Z saulius 

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
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        1550.1(3)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C10 H14 Cl2 F5 N3 Ti1 '
_cod_database_code               4301057