Polytypism of CuFe~2~(OH)~2~(AsO~4~)~2~: the Triclinic Modification
Effenberger, H.; Acta Crystallographica Section C 51 (1995) 1042–1045; doi:10.1107/S0108270194014617

data_2003571
_publ_section_title
;
 Polytypism of CuFe~2~(OH)~2~(AsO~4~)~2~: the Triclinic Modification
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1042
_journal_page_last               1045
_journal_paper_doi               10.1107/S0108270194014617
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'As2 Cu1 Fe2 H2 O10'
_chemical_formula_sum            'As2 Cu Fe2 H2 O10'
_chemical_formula_weight         487.08
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                102.52(2)
_cell_angle_beta                 104.45(2)
_cell_angle_gamma                102.07(2)
_cell_formula_units_Z            1
_cell_length_a                   5.094(2)
_cell_length_b                   5.273(2)
_cell_length_c                   7.572(3)
_cell_measurement_reflns_used    82
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      18.0
_cell_volume                     184.67(13)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992)'
_computing_data_reduction        DIF4
_computing_molecular_graphics    'ATOMS (Dowty, 1991)'
_computing_structure_refinement  SHELX76
_computing_structure_solution    'SHELX76 (Sheldrick, 1976)'
_diffrn_measurement_device       'Stoe AED2'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710688
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2172
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        +-1.02
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.3
_exptl_absorpt_correction_T_max  0.1819
_exptl_absorpt_correction_T_min  0.0817
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    4.48
_exptl_crystal_description
'elongated //[010] forms {001} (large), {\=101}'
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.87
_refine_ls_extinction_coef       0.00132
_refine_ls_extinction_method     'isotropic secondary extinction'
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     76
_refine_ls_number_reflns         953
_refine_ls_R_factor_obs          0.020
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 0.716/\s^2^F'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.019
_reflns_number_observed          953
_reflns_number_total             1072
_reflns_observed_criterion       >2.0\s(F)
_cod_data_source_file            jz1007.cif
_cod_data_source_block           jz1007a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '0.716/\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 = 0.716/\s^2^F'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        184.7
_cod_original_formula_sum        'As2 Cu1 Fe2 H2 O10'
_cod_database_code               2003571