Low-Temperature Neutron Diffraction Study of the Silver Perchlorate‒Benzene π Complex
McMullan, R. K.; Koetzle, T. F.; Fritchie, Jnr, C. J.; Acta Crystallographica Section B 53 (1997) 645–653; doi:10.1107/S0108768197000712

data_2101898
_publ_section_title
;
 Low-Temperature Neutron Diffraction Study of the Silver
 Perchlorate--Benzene \p 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                   7.9130(10)
_cell_length_b                   7.837(2)
_cell_length_c                   11.798(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    18
_cell_measurement_theta_max      28
_cell_measurement_theta_min      22
_cell_volume                     731.6(3)
_diffrn_measurement_device
'four-circle diffractometer, beam port H6M, Brookhaven High Flux Beam Reactor'
_diffrn_measurement_method       \w-2\q
_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            981
_diffrn_reflns_theta_max         53.65
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  210
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.0166
_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    2.591(2)
_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       0.046(2)
_refine_ls_extinction_method
'Lorentzian mosaic distribution (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_obs   1.182
_refine_ls_hydrogen_treatment    'H atoms refined anisotropically'
_refine_ls_number_parameters     51
_refine_ls_number_reflns         782
_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/[\s^2^~c~(F~o~^2^) + (0.01F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_total             782
_cod_data_source_file            pt0004.cif
_cod_data_source_block           pt0004a
_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        731.6(5)
_cod_original_formula_sum        'C6 H6 Ag1 Cl1 O4'
_cod_database_code               2101898