Mercury(II) arsenate, a graphtonite-type structure
Larsson, A.-K.; Lidin, S.; Stålhandske, C.; Albertsson, J.; Acta Crystallographica Section C 49 (1993) 784–786; doi:10.1107/S0108270192010588

data_2001809
_publ_section_title
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 Mercury(II) arsenate, a graphtonite-type structure
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              784
_journal_page_last               786
_journal_paper_doi               10.1107/S0108270192010588
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '(Hg1)3,(As1 O4)2'
_chemical_formula_sum            'As2 Hg3 O8'
_chemical_formula_weight         879.6
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 99.687(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0049(11)
_cell_length_b                   11.7555(12)
_cell_length_c                   6.5374(5)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      9.4
_cell_volume                     757.92(13)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0132
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5174
_diffrn_reflns_theta_max         40
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    71.6
_exptl_absorpt_correction_T_max  0.0252
_exptl_absorpt_correction_T_min  0.0024
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    7.71
_exptl_crystal_description       Superellipsoid
_refine_diff_density_max         5.7
_refine_diff_density_min         -3.8
_refine_ls_goodness_of_fit_obs   1.48
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2728
_refine_ls_R_factor_obs          0.0446
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\s(F~o~^2^)^2^+(0.02F~o~^2^)^2^]^1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0531
_reflns_number_observed          2733
_reflns_number_total             4617
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            mu1008.cif
_cod_data_source_block           mu1008_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/[\s(F~o~^2^)^2^+(0.02F~o~^2^)^2^]^1/2^' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = 1/[\s(F~o~^2^)^2^+(0.02F~o~^2^)^2^]^1/2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        757.93(8)
_cod_database_code               2001809