Brochantite
Helliwell, Madeleine; Smith, Joseph V.; Acta Crystallographica Section C 53 (1997) 1369–1371; doi:10.1107/S0108270197006318

data_2006544
_publ_contact_author
;
Dr Madeleine Helliwell
 Department of Chemistry,
 University of Manchester,
 Manchester,
 M13 9PL,
 England.
;
_publ_section_title
;
 Brochantite
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1369
_journal_page_last               1371
_journal_paper_doi               10.1107/S0108270197006318
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'Cu4 SO4 (OH)6 '
_chemical_formula_sum            'Cu4 H6 O10 S'
_chemical_formula_weight         452.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 103.330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0870(10)
_cell_length_b                   9.8350(10)
_cell_length_c                   6.015(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      19.6
_cell_measurement_theta_min      10.1
_cell_volume                     753.3(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.11184
_diffrn_reflns_av_sigmaI/netI    0.120
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2301
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0.46
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.460
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   '\DF (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.988
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             872.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.84
_refine_ls_extinction_coef       '6(3) \\times 10^-8^'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.467
_refine_ls_goodness_of_fit_obs   1.619
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_obs          .0416
_refine_ls_shift/esd_max         0.0003
_refine_ls_shift/esd_mean        0.0144
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0492
_refine_ls_wR_factor_obs         .0394
_reflns_number_observed          1163
_reflns_number_total             2219
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ab1459.cif
_cod_data_source_block           js1mo5r
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00002|Fo|^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^(Fo) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'H6 Cu4 O10 S '
_cod_database_code               2006544