#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/36/2103615.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_2103615
loop_
_publ_author_name
'O'Toole, Nicholas J.'
'Streltsov, Victor A.'
_publ_section_title
;
 Synchrotron X-ray analysis of the electron density in CoF₂ and
 ZnF₂
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              128
_journal_page_last               135
_journal_paper_doi               10.1107/S0108768100017353
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'F2 Zn'
_chemical_formula_weight         12.9232
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 90.00(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            16
_cell_length_a                   4.7038(15)
_cell_length_b                   4.7038(15)
_cell_length_c                   3.1336(7)
_cell_measurement_reflns_used    6
_cell_measurement_temperature    293
_cell_measurement_theta_max      53.53
_cell_measurement_theta_min      45.57
_cell_volume                     69.33(3)
_computing_data_reduction        'xtal DIFDAT ADDREF SORTRF ABSORB'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'BL14A Four circle'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  si(111)
_diffrn_radiation_source         'Photon Factory BL14A'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .84
_diffrn_reflns_av_R_equivalents  .04
_diffrn_reflns_av_sigmaI/netI    .017
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2727
_diffrn_reflns_theta_max         67.47
_diffrn_reflns_theta_min         7.25
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 94
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    26.55
_exptl_absorpt_correction_T_max  .754
_exptl_absorpt_correction_T_min  .527
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    4.952
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             96
_refine_diff_density_max         .72
_refine_diff_density_min         -.679
_refine_ls_extinction_coef       327E1(12)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   2.388
_refine_ls_goodness_of_fit_obs   2.388
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     9
_refine_ls_number_reflns         237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .014
_refine_ls_R_factor_obs          .014
_refine_ls_shift/esd_max         .00013
_refine_ls_shift/esd_mean        .00003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ²(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .016
_refine_ls_wR_factor_obs         .016
_reflns_number_observed          2460
_reflns_number_total             2727
_reflns_observed_criterion       'I > 2\s(I)'
_cod_data_source_file            os0063.cif
_cod_data_source_block           znf2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        69.33(5)
_cod_original_formula_sum        'Zn F2'
_cod_database_code               2103615
_cod_database_fobs_code          2103615
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2+x,1/2-y,1/2-z
-x,-y,+z
1/2-x,1/2+y,1/2-z
+y,+x,-z
1/2+y,1/2-x,1/2+z
1/2-y,1/2+x,1/2+z
-y,-x,-z
-x,-y,-z
1/2-x,1/2+y,1/2+z
+x,+y,-z
1/2+x,1/2-y,1/2+z
-y,-x,+z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
+y,+x,+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zn .00917(4) .00917(4) .00793(7) -.00111(3) .00000 .00000
F .01307(10) .01307(10) .01080(17) -.00515(17) .00000 .00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Zn .00000 .00000 .00000 .00876(5) Uani
F .30350(9) .30350(9) .00000 .01231(12) Uani
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn .124573 1.914 'Creagh, 1997'
F .025024 .015015 'Creagh, 1997'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
8 0 0
-8 0 0
0 8 0
0 -8 0
0 0 6
0 0 -6
