The isolation and structure of titanium bromide compounds containing 2,6-diphenylphenoxide ligation; terminal and bridging ligand effects on Ti‒Ti interactions
Eade, Gillian F.; Fanwick, Phillip E.; Rothwell, Ian P.; Dalton Transactions  (2003) 1061–; doi:10.1039/b212909d

data_7012661
_publ_section_title
;
 The isolation and structure of titanium bromide compounds containing
 2,6-diphenylphenoxide ligation; terminal and bridging ligand effects
 on Ti--Ti interactions
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              1061
_journal_paper_doi               10.1039/b212909d
_journal_year                    2003
_chemical_formula_sum            'C36 H26 Br2 O2 Ti'
_chemical_formula_weight         698.33
_chemical_name_systematic        ' ?'
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             26-03-01
_audit_creation_method           from_MolEN_and_SHELXL
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_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
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_computing_molecular_graphics
;
ORTEP (Johnson, 1976)
PLUTON (Spek, 1991)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
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_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    2.876
_exptl_absorpt_correction_T_max  0.4872
_exptl_absorpt_correction_T_min  0.2916
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_description       chunk
_exptl_crystal_F_000             700
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_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.39
_refine_ls_abs_structure_details
'Flack H. D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.017(8)
_refine_ls_extinction_coef       0.14E-01
_refine_ls_extinction_method     SHELXL97_(Sheldrick_1997)
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0205P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.061
_reflns_number_gt                3266
_reflns_number_total             3568
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b212909d.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_angle_publ_flag'
value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (35
times).

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (25 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1538.77(17)
_cod_original_sg_symbol_H-M      'p 21 21 2'
_cod_original_formula_sum        'C36 H26 Br2 O2 Ti1'
_cod_database_code               7012661
_reflns_friedl_coverage          0.8330