Synthesis and structural characterization of novel tetranuclear organotitanoxane derivatives.
Ventura, María; Ramírez de Arellano, Carmen; Mosquera, Marta E. G.; Jiménez, Gerardo; Cuenca, Tomás; Dalton transactions (Cambridge, England : 2003) 40 (2011) 5728–5733; doi:10.1039/c0dt01393e

data_7015245
_publ_section_title
;
 Synthesis and structural characterization of novel tetranuclear
 organotitanoxane derivatives.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5728
_journal_page_last               5733
_journal_paper_doi               10.1039/c0dt01393e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C44 H72 O8 Si4 Ti4'
_chemical_formula_weight         1032.98
_chemical_name_systematic
;
?
;
_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-97
_cell_angle_alpha                84.349(18)
_cell_angle_beta                 82.941(16)
_cell_angle_gamma                84.089(17)
_cell_formula_units_Z            2
_cell_length_a                   12.606(2)
_cell_length_b                   12.609(3)
_cell_length_c                   17.202(4)
_cell_measurement_reflns_used    84
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      19.034
_cell_measurement_theta_min      3.786
_cell_volume                     2688.9(10)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_sigmaI/netI    0.1444
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23097
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.056(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         12236
_refine_ls_number_restraints     304
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1024P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.2140
_reflns_number_gt                7097
_reflns_number_total             12236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01393e.txt
_cod_data_source_block           comp5
_cod_depositor_comments
;
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2689.0(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015245