CsTiP~2~O~7~
Huang, Fu Qiang; Ibers, James A.; Acta Crystallographica Section C 56 (2000) 625–626; doi:10.1107/S0108270100003036

data_2010988
_publ_section_title
;
 CsTiP~2~O~7~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              625
_journal_page_last               626
_journal_paper_doi               10.1107/S0108270100003036
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'Cs O7 P2 Ti'
_chemical_formula_weight         354.75
_chemical_name_systematic        'cesium titanium pyrophosphate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.7880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7247(6)
_cell_length_b                   10.2237(7)
_cell_length_c                   8.3429(6)
_cell_measurement_reflns_used    4699
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.73
_cell_volume                     637.06(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1997)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL/PC (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full .920
_diffrn_measured_fraction_theta_max .920
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0279
_diffrn_reflns_av_sigmaI/netI    .0168
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4699
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    7.464
_exptl_absorpt_correction_T_max  .520
_exptl_absorpt_correction_T_min  .198
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed (SHELXTL/PC; Sheldrick, 1997)'
_exptl_crystal_colour            purple-blue
_exptl_crystal_density_diffrn    3.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          .232
_exptl_crystal_size_mid          .200
_exptl_crystal_size_min          .090
_refine_diff_density_max         1.15
_refine_diff_density_min         -1.14
_refine_ls_extinction_coef       .0082(7)
_refine_ls_extinction_method     'SHELXTL/PC (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.417
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.417
_refine_ls_R_factor_all          .0235
_refine_ls_R_factor_gt           .0234
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc w =
 1/[\s^2^(Fo^2^)+(0.0400Fo^2^)^2^]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0682
_reflns_number_gt                1272
_reflns_number_total             1279
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1285.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        637.05(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Cs Ti P2 O7'
_cod_database_code               2010988
_cod_database_fobs_code          2010988