A new and versatile diamide‒diamine donor ligand set in early transition metal chemistry
Skinner, Michael E. G.; Cowhig, David A.; Mountford, Philip; Chemical Communications  (2000) 1167–; doi:10.1039/b002455o

data_7115109
_publ_section_title
;
 A new and versatile diamide--diamine donor ligand set in early transition
 metal chemistry
;
_journal_issue                   13
_journal_name_full               'Chemical Communications'
_journal_page_first              1167
_journal_paper_doi               10.1039/b002455o
_journal_year                    2000
_chemical_compound_source
;
 [Ti(NBu-t)(N2NN')] + H2N-2,6-C6H3Pri2 in C6D6
;
_chemical_formula_moiety         ' C28 H49 N5 Si2 Ti1 '
_chemical_formula_sum            'C28 H49 N5 Si2 Ti'
_chemical_formula_weight         559.8
_chemical_name_systematic
;
 [Ti(N-2,6-C6H3Pri2)(N2NN')]
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8632(4)
_cell_length_b                   18.413(1)
_cell_length_c                   17.507(1)
_cell_measurement_reflns_used    16814
_cell_measurement_temperature    170
_cell_measurement_theta_max      27
_cell_measurement_theta_min      0
_cell_volume                     3179.5(3)
_computing_cell_refinement
;
DIP2000 software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection       'DIP2000 software Xpress (MAC Science, 1989)'
_computing_data_reduction
;
DIP2000 software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin et al, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin et al, 1996)
;
_computing_structure_solution    'SIR92 (Altomare, et al, 1994)'
_diffrn_ambient_temperature      170
_diffrn_measurement_device       'Enraf-nonius DIP2000 '
_diffrn_measurement_method       \wA
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16814
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.36
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         -0.37
_refine_diff_density_min         0.46
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.1174
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3240
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0574
_refine_ls_shift/esd_max         0.0022
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Chebychev polynomial'
_refine_ls_wR_factor_obs         0.0434
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_observed          3240
_reflns_number_total             3688
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            b002455o.txt
_cod_data_source_block           COMPOUND4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        3179.4(8)
_cod_original_sg_symbol_H-M      'P b c m '
_cod_original_formula_sum        ' C28 H49 N5 Si2 Ti1 '
_cod_database_code               7115109