#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/21/7012130.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7012130
loop_
_publ_author_name
'Lin, Zhi-En'
'Yao, You-Wei'
'Zhang, Jie'
'Yang, Guo-Yu'
_publ_section_title
;
 Synthesis and structure of a novel open-framework zincophosphate with
 intersecting three-dimensional helical channels
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4527
_journal_paper_doi               10.1039/b207684p
_journal_year                    2002
_chemical_formula_sum            'H3 O4.5 P Zn0.5'
_chemical_formula_weight         138.68
_chemical_name_common            FJ-13
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F -2d -2d'
_symmetry_space_group_name_H-M   'F d 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            20
_cell_length_a                   9.8812(7)
_cell_length_b                   15.1899(10)
_cell_length_c                   16.0041(10)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.77
_cell_volume                     2402.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1785
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.904
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.721375
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.980
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.229
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         877
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1120P)²+6.1118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                865
_reflns_number_total             877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207684p.txt
_cod_data_source_block           FJ-13
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_sg_symbol_H-M      Fd2d
_cod_original_formula_sum        'H3 O4.50 P Zn0.50'
_cod_database_code               7012130
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, y+1/4, -z+1/4'
'x, y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, y+3/4, -z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, y, -z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, y+1/4, -z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, y+3/4, -z+1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.0000 0.959905(17) 0.0000 0.0244(4) Uani 1 2 d S . .
P P 0.03418(18) 1.11535(13) 0.12902(10) 0.0286(5) Uani 1 1 d . . .
O1 O 0.0805(5) 1.0321(4) 0.0853(3) 0.0349(11) Uani 1 1 d . . .
O2 O 0.1398(6) 0.8838(4) -0.0406(3) 0.0459(15) Uani 1 1 d . . .
O3 O 0.0434(7) 1.1955(4) 0.0699(3) 0.0436(14) Uani 1 1 d . . .
H H -0.0325 1.2159 0.0625 0.080 Uiso 1 1 calc R . .
O4 O -0.1211(6) 1.1060(5) 0.1483(5) 0.0550(17) Uani 1 1 d . . .
H H -0.1330 1.0653 0.1811 0.080 Uiso 1 1 calc R . .
O1W O 0.2500 0.8516(7) 0.2500 0.056(3) Uani 1 2 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn 0.0375(6) 0.0160(6) 0.0198(5) 0.000 0.0008(4) 0.000
P 0.0364(9) 0.0205(10) 0.0289(9) -0.0056(7) -0.0037(7) -0.0079(8)
O1 0.043(2) 0.030(3) 0.032(3) -0.007(2) -0.005(2) 0.005(2)
O2 0.072(4) 0.040(3) 0.026(2) -0.002(2) 0.014(2) 0.026(3)
O3 0.066(3) 0.024(3) 0.040(3) 0.003(2) -0.014(3) -0.014(3)
O4 0.036(3) 0.036(4) 0.093(5) -0.014(4) 0.012(3) -0.001(2)
O1W 0.051(5) 0.041(7) 0.078(8) 0.000 -0.009(3) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn O2 105.8(4) 2 . ?
O2 Zn O1 113.7(2) 2 . ?
O2 Zn O1 106.7(3) . . ?
O2 Zn O1 106.7(3) 2 2 ?
O2 Zn O1 113.7(2) . 2 ?
O1 Zn O1 110.5(3) . 2 ?
O1 P O2 113.4(3) . 3 ?
O1 P O3 110.9(3) . . ?
O2 P O3 110.2(3) 3 . ?
O1 P O4 108.1(3) . . ?
O2 P O4 109.5(4) 3 . ?
O3 P O4 104.4(4) . . ?
P O1 Zn 132.7(3) . . ?
P O2 Zn 139.2(3) 7_544 . ?
P O3 H 109.5 . . ?
P O4 H 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn O2 1.914(5) 2 ?
Zn O2 1.914(5) . ?
Zn O1 1.924(5) . ?
Zn O1 1.924(5) 2 ?
P O1 1.515(6) . ?
P O2 1.516(5) 3 ?
P O3 1.544(6) . ?
P O4 1.571(6) . ?
O2 P 1.516(5) 7_544 ?
O3 H 0.8200 . ?
O4 H 0.8200 . ?
