Topotactic oxidation of TiGaPO-1, a pyridine-templated titanium gallophosphate with a new octahedral-tetrahedral 3-D framework structure containing Ti(III)/Ti(IV).
Chippindale, Ann M.; Grimshaw, Mark R.; Powell, Anthony V.; Cowley, Andrew R.; Inorganic chemistry 44 (2005) 4121–4123; doi:10.1021/ic050399y

data_4340428
_publ_section_title
;
 Topotactic oxidation of TiGaPO-1, a pyridine-templated titanium
 gallophosphate with a new octahedral-tetrahedral 3-D framework structure
 containing Ti(III)/Ti(IV).
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4121
_journal_page_last               4123
_journal_paper_doi               10.1021/ic050399y
_journal_volume                  44
_journal_year                    2005
_chemical_absolute_configuration unk
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' Ga H3 O22 P5 Ti3, C5 H6 N'
_chemical_formula_sum            'C5 H9 Ga N O22 P5 Ti3'
_chemical_formula_weight         803.31
_chemical_name_systematic
;TiGaPO-1a                                                                                
?                                                                               
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-10-06
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 89.9965(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.1028(2)
_cell_length_b                   21.1626(7)
_cell_length_c                   8.8581(4)
_cell_measurement_reflns_used    2072
_cell_measurement_temperature    110
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     956.57(7)
_computing_cell_refinement
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_molecular_graphics
; 
 CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
 USER DEFINED STRUCTURE SOLUTION 
;
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
; 
Nonius Kappa CCD 
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4118
_diffrn_reflns_theta_full        26.400
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         5.339
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.142
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_exptl_crystal_colour            ' white '
_exptl_crystal_density_diffrn    2.789
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             788.000
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.56
_refine_diff_density_min         -1.91
_refine_ls_abs_structure_details 'Flack, 1843 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.61(3)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         3305
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.003231
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 
 
 0.634 0.229 0.372 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0727
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0510
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              27
_reflns_limit_k_min              -27
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                3305
_reflns_number_total             4099
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            ic050399ysi20050317_053424.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 
;
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_original_formula_sum        ' C5 H9 Ga N O22 P5 Ti3 '
_cod_database_code               4340428