#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/37/2013738.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2013738
loop_
_publ_author_name
'Weil, Matthias'
_publ_section_title
;
 The high-temperature modification of zinc catena-polyphosphate,
 β-Zn(PO₃)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       ω/2θ
_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
ψ-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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0214P)²] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Zn1 0.54201(3) 0.59896(3) 0.402327(16) 0.01320(6) Uani d . 1 . . Zn
Zn2 0.63572(3) 0.30933(4) 0.119393(16) 0.01399(6) Uani d . 1 . . Zn
P1 0.22087(7) 0.21549(7) 0.14693(3) 0.01053(9) Uani d . 1 . . P
P2 0.23113(7) 0.52016(7) 0.25942(3) 0.01064(9) Uani d . 1 . . P
P3 -0.04783(7) 0.51759(7) 0.37625(3) 0.01099(10) Uani d . 1 . . P
P4 -0.03902(7) 0.76957(7) 0.51140(3) 0.01011(9) Uani d . 1 . . P
O1 -0.0001(2) 0.9594(2) 0.50005(10) 0.0168(3) Uani d . 1 . . O
O2 0.0132(3) 0.3472(2) 0.40846(13) 0.0281(4) Uani d . 1 . . O
O3 0.0805(2) 0.3043(2) 0.08498(11) 0.0201(3) Uani d . 1 . . O
O4 0.1673(3) 0.0356(2) 0.16829(11) 0.0184(3) Uani d . 1 . . O
O5 0.1938(3) 0.3280(2) 0.22632(11) 0.0219(4) Uani d . 1 . . O
O6 0.2611(2) 0.6424(2) 0.19131(11) 0.0208(3) Uani d . 1 . . O
O7 -0.2358(2) 0.5431(3) 0.35899(11) 0.0223(4) Uani d . 1 . . O
O8 -0.2220(2) 0.7130(2) 0.52380(10) 0.0167(3) Uani d . 1 . . O
O9 0.3634(2) 0.5038(3) 0.32699(11) 0.0259(4) Uani d . 1 . . O
O10 0.3945(2) 0.2413(3) 0.11371(13) 0.0278(4) Uani d . 1 . . O
O11 0.0322(2) 0.6663(2) 0.43542(10) 0.0184(3) Uani d . 1 . . O
O12 0.0455(2) 0.5675(3) 0.29458(10) 0.0182(3) Uani d . 1 . . O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Zn1 O7 3 1_655 110.24(10) y
O2 Zn1 O9 3 . 108.86(10) y
O7 Zn1 O9 1_655 . 107.12(8) y
O2 Zn1 O1 3 3_545 118.23(8) y
O7 Zn1 O1 1_655 3_545 110.96(8) y
O9 Zn1 O1 . 3_545 100.47(8) y
O4 Zn2 O10 3 . 111.74(9) y
O4 Zn2 O8 3 2_664 110.45(8) y
O10 Zn2 O8 . 2_664 120.28(8) y
O4 Zn2 O6 3 3_545 106.45(8) y
O10 Zn2 O6 . 3_545 107.57(9) y
O8 Zn2 O6 2_664 3_545 98.65(7) y
O10 P1 O4 . . 118.38(13) y
O10 P1 O5 . . 112.43(12) y
O4 P1 O5 . . 105.29(10) y
O10 P1 O3 . . 107.68(12) y
O4 P1 O3 . . 110.94(10) y
O5 P1 O3 . . 100.74(10) y
O9 P2 O6 . . 119.83(12) y
O9 P2 O5 . . 106.72(12) y
O6 P2 O5 . . 110.87(10) y
O9 P2 O12 . . 110.08(11) y
O6 P2 O12 . . 107.18(10) y
O5 P2 O12 . . 100.46(11) y
O7 P3 O2 . . 118.76(13) y
O7 P3 O12 . . 105.99(11) y
O2 P3 O12 . . 111.54(11) y
O7 P3 O11 . . 111.88(10) y
O2 P3 O11 . . 107.47(12) y
O12 P3 O11 . . 99.55(10) y
O8 P4 O1 . . 119.53(11) y
O8 P4 O11 . . 108.47(10) y
O1 P4 O11 . . 107.93(10) y
O8 P4 O3 . 2_565 108.17(10) y
O1 P4 O3 . 2_565 109.06(10) y
O11 P4 O3 . 2_565 102.33(10) y
P4 O1 Zn1 . 3_455 132.01(11) ?
P3 O2 Zn1 . 3_445 153.18(15) ?
P4 O3 P1 2_564 . 133.22(12) y
P1 O4 Zn2 . 3_445 140.35(12) ?
P1 O5 P2 . . 139.21(13) y
P2 O6 Zn2 . 3_455 140.95(12) ?
P3 O7 Zn1 . 1_455 146.65(12) ?
P4 O8 Zn2 . 2_465 133.90(10) ?
P2 O9 Zn1 . . 152.67(15) ?
P1 O10 Zn2 . . 154.43(14) ?
P4 O11 P3 . . 133.80(11) y
P3 O12 P2 . . 133.32(12) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O2 3 1.9044(19) y
Zn1 O7 1_655 1.9110(18) y
Zn1 O9 . 1.9418(18) y
Zn1 O1 3_545 1.9541(17) y
Zn2 O4 3 1.9088(17) y
Zn2 O10 . 1.9120(18) y
Zn2 O8 2_664 1.9433(16) y
Zn2 O6 3_545 1.9553(18) y
P1 O10 . 1.4648(18) y
P1 O4 . 1.4743(18) y
P1 O5 . 1.5741(18) y
P1 O3 . 1.5954(18) y
P2 O9 . 1.4725(18) y
P2 O6 . 1.4745(18) y
P2 O5 . 1.5807(19) y
P2 O12 . 1.5906(18) y
P3 O7 . 1.4648(18) y
P3 O2 . 1.468(2) y
P3 O12 . 1.5829(17) y
P3 O11 . 1.5946(17) y
P4 O8 . 1.4834(17) y
P4 O1 . 1.4872(17) y
P4 O11 . 1.5827(17) y
P4 O3 2_565 1.5842(17) y
O1 Zn1 3_455 1.9541(17) ?
O2 Zn1 3_445 1.9044(19) ?
O3 P4 2_564 1.5842(17) ?
O4 Zn2 3_445 1.9088(17) ?
O6 Zn2 3_455 1.9553(18) ?
O7 Zn1 1_455 1.9110(18) ?
O8 Zn2 2_465 1.9433(16) ?
