Synthesis and molecular structure of [Ti4(OPri)8(μ,η2­OCH2CHCHCH2O)2(μ3,η2­OCH2CHCHCH2O)2]. Application to the elaboration of low density, microcellular, doped organic materials
Miele‐Pajot, Nathalie; Hubert-Pfalzgraf, Liliane G.; Papiernik, Renée; Vaissermann, Jacqueline; Collier, Rémy; Journal of Materials Chemistry 9 (1999) 3027–; doi:10.1039/a904491d

data_7217101
_publ_section_title
;
 Synthesis and molecular structure of
 [Ti4(OPri)8(\m,\h2&#x00AD;OCH2CH&#xE001;CHCH2O)2(\m3,\h2&#x00AD;OCH2CH&#xE001;CHCH2O)2].
 Application to the elaboration of low density, microcellular, doped
 organic materials
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3027
_journal_paper_doi               10.1039/a904491d
_journal_volume                  9
_journal_year                    1999
_chemical_formula_moiety         ' C40 H80 O16 Ti4 '
_chemical_formula_sum            'C40 H80 O16 Ti4'
_chemical_formula_weight         1008.6
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   ' none '
_atom_sites_solution_primary     direct
_audit_creation_date             99-09-13
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 99.29(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.061(4)
_cell_length_b                   10.546(3)
_cell_length_c                   18.891(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      12
_cell_volume                     2764.6(14)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_diffrn_ambient_temperature      295
_diffrn_measurement_device       '  Enraf-nonius CAD4 '
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  ' graphite '
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.09
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3779
_diffrn_reflns_theta_max         22
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        27.65
_diffrn_standards_interval_time  3600s
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.60
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   DIFABS
_exptl_absorpt_process_details   'refined from delta-F'
_exptl_crystal_colour            ' white '
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             914.29
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.35
_refine_ls_extinction_coef       41.5
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.1032
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         1720
_refine_ls_R_factor_obs          0.0840
_refine_ls_shift/esd_max         1.149393
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0777
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_observed          1720
_reflns_number_total             3372
_reflns_observed_criterion       >1.50\s(I)
_cod_data_source_file            904491d.txt
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-08-09

The following automatic conversions were performed:

'_cell_measurement_temperature' value '295K' was changed to '295' -
the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '295K' was changed
to '295' - the value should be numeric and without a unit
designator.

'_refine_ls_matrix_type' value ' full ' changed to
'full' 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'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2765(10)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C40 H80 O16 Ti4'
_cod_database_code               7217101