#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/18/2101899.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_2101899
loop_
_publ_author_name
'McMullan, R. K.'
'Koetzle, T. F.'
'Fritchie, Jnr, C. J.'
_publ_section_title
;
 Low-Temperature Neutron Diffraction Study of the Silver
 Perchlorate--Benzene π Complex
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              645
_journal_page_last               653
_journal_paper_doi               10.1107/S0108768197000712
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C6 H6 Ag Cl O4'
_chemical_formula_weight         285.432
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_type_scat_source           'Koester (1977)'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.9730(10)
_cell_length_b                   7.8570(10)
_cell_length_c                   11.777(2)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    78
_cell_measurement_theta_max      28
_cell_measurement_theta_min      22
_cell_volume                     737.76(18)
_diffrn_measurement_device
'four-circle diffractometer, beam port H6M, Brookhaven High Flux Beam Reactor'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.046
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            713
_diffrn_reflns_theta_max         53.65
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  210
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.0165
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   'see text'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.5700(10)
_exptl_crystal_description       tablet
_exptl_crystal_size_max          2.0
_exptl_crystal_size_mid          1.7
_exptl_crystal_size_min          1.0
_refine_ls_extinction_coef       0.043(2)
_refine_ls_extinction_method
'Lorentzian mosaic distribution (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_hydrogen_treatment    'H atoms refined anisotropically'
_refine_ls_number_parameters     51
_refine_ls_number_reflns         628
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.15
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²c(Fₒ²) + (0.01Fₒ²)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.035
_reflns_number_total             628
_cod_data_source_file            pt0004.cif
_cod_data_source_block           pt0004b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^~c~(F~o~^2^) +
(0.01F~o~^2^)^2^]' 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^~c~(F~o~^2^) + (0.01F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        737.8(3)
_cod_original_formula_sum        'C6 H6 Ag1 Cl1 O4'
_cod_database_code               2101899
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,1/2-z
x,-y,1/2+z
-x,y,z
-x,-y,-z
-x,-y,1/2+z
-x,y,1/2-z
x,-y,-z
1/2+x,1/2+y,z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,z
1/2-x,1/2-y,-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ag .0 .0397(7) .25000
Cl .0 .4465(3) .25000
O(1) .0 .33803(10) .1507(5)
O(2) .14720(11) .5525(4) .25000
C(1) .1758(3) .0 .0
C(2) .08801(6) -.11553(4) .0680(3)
H(1) .3120(8) .0 .0
H(2) .15612(14) -.21043(10) .1169(6)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C(2) C(1) C(2) 8_555 119.94(6) yes
C(1) C(2) C(2) 4_555 120.03(3) yes
H(1) C(1) C(2) . 120.03(3) yes
H(2) C(2) C(1) . 119.89(8) yes
H(2) C(2) C(2) 4_555 119.97(7) yes
O(1) Cl O(1) 7_555 107.90(10) yes
O(2) Cl O(2) 7_555 109.29(8) yes
O(1) Cl O(2) 7_555 109.92(3) yes
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
C(1) C(2) . 1.3990(10) yes
C(2) C(2) 4_555 1.4030(10) yes
C(1) H(1) . 1.086(2) yes
C(2) H(2) . 1.0870(10) yes
Cl O(1) . 1.4470(10) yes
Cl O(2) 9_445 1.4390(10) yes
Ag O(1) . 2.620(2) yes
Ag O(2) . 2.8150(10) yes
Ag C(2) . 2.5630(10) yes
