A Caesium Zinc Phosphate Constructed from Ladder-Like Four-Ring Chains
Pingyun Feng; Xianhui Bu; Galen D. Stucky; Acta Crystallographica Section C 53 (1997) 1170–1173; doi:10.1107/S0108270197004423

data_2006463
_publ_section_title
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 A Caesium Zinc Phosphate Constructed from Ladder-Like Four-Ring Chains
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1170
_journal_page_last               1173
_journal_paper_doi               10.1107/S0108270197004423
_journal_volume                  53
_journal_year                    1997
_chemical_formula_structural     'Cs [Zn3 (H P O4)2 (P O4)]'
_chemical_formula_sum            'Cs H2 O12 P3 Zn3'
_chemical_formula_weight         615.95
_chemical_name_systematic
;
 cesium trizinc phosphate bis(hydrogenphosphate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_cell_length_a                   5.1636(10)
_cell_length_b                   8.0324(10)
_cell_length_c                   14.8009(2)
_cell_measurement_reflns_used    4352
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.38
_cell_volume                     580.16(13)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
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_diffrn_reflns_limit_h_max       6
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_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    9.715
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type
;empirical - fitted by spherical harmonic functions (Blessing, 1995;
Sheldrick, 1996)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.526
_exptl_crystal_description       'thin needle'
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.017
_refine_diff_density_max         1.613
_refine_diff_density_min         -2.137
_refine_ls_extinction_coef       0.0330(17)
_refine_ls_extinction_method     'SHELXTL/PC (Sheldrick, 1995)'
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_refine_ls_number_reflns         2774
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_refine_ls_restrained_S_all      0.988
_refine_ls_restrained_S_obs      0.909
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_refine_ls_R_factor_obs          .0384
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0549P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1100
_refine_ls_wR_factor_obs         .0904
_reflns_number_observed          2247
_reflns_number_total             2774
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            br1177.cif
_cod_data_source_block           final
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (36 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        580.16(2)
_cod_original_formula_sum        'Cs [Zn3 (H P O4)2 (P O4)]'
_cod_database_code               2006463