The high-temperature modification of zinc <i>catena</i>-polyphosphate, β-Zn(PO~3~)~2~
Weil, Matthias; Acta Crystallographica Section C 60 (2004) i20–i22; doi:10.1107/S0108270103025666

data_2013738
_publ_section_title
;
 The high-temperature modification of zinc <i>catena</i>-polyphosphate,
 \b-Zn(PO~3~)~2~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i20
_journal_page_last               i22
_journal_paper_doi               10.1107/S0108270103025666
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Zn (P O3)2'
_chemical_formula_structural     'Zn (P O3)2'
_chemical_formula_sum            'O6 P2 Zn'
_chemical_formula_weight         223.31
_chemical_name_systematic
;
Zinc catena-polyphosphate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.190(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.6353(8)
_cell_length_b                   7.6077(8)
_cell_length_c                   16.335(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.637
_cell_measurement_theta_min      12.032
_cell_volume                     948.16(18)
_computing_cell_refinement       'CAD-4 (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 (Enraf--Nonius, 1989)'
_computing_data_reduction        'HELENA in PLATON (Spek, 2003)'
_computing_molecular_graphics    'ATOMS for Windows (Dowty, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6620
_diffrn_reflns_theta_full        32.48
_diffrn_reflns_theta_max         32.48
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.801
_exptl_absorpt_correction_T_max  0.5378
_exptl_absorpt_correction_T_min  0.4537
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The crystal shape was optimized by minimizing the R-value of 10 selected
\y-scanned reflections using the program HABITUS (Herrendorf, 1993-1997).
The habit so derived was used for the numerical absorption correction.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.475
_refine_ls_abs_structure_details
'Flack & Bernardinelli (1999), 1714 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.001(6)
_refine_ls_extinction_coef       0.00160(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3424
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0214P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0430
_reflns_number_gt                3242
_reflns_number_total             3424
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc1027.cif
_cod_data_source_block           I
_cod_original_cell_volume        948.17(19)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2013738
_cod_database_fobs_code          2013738