Villamaninite, a case of noncubic pyrite-type structure
Marcos, C.; Paniagua, A.; Moreiras, D. B.; García-Granda, S.; Díaz, M. R.; Acta Crystallographica Section B 52 (1996) 899–904; doi:10.1107/S0108768196002996

data_2101636
_publ_section_title
;
 Villamaninite, a case of noncubic pyrite-type structure
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              899
_journal_page_last               904
_journal_paper_doi               10.1107/S0108768196002996
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Cu S2'
_chemical_formula_weight         127.224
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.010(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.709(2)
_cell_length_b                   5.707(2)
_cell_length_c                   5.708(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      29
_cell_measurement_theta_min      26
_cell_volume                     186.00(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4290
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        0.94-1.02
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.200
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Greyish purple'
_exptl_crystal_density_diffrn    4.54
_exptl_crystal_description       Regular
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.67
_refine_diff_density_min         -2.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.6521
_refine_ls_number_parameters     51
_refine_ls_number_reflns         539
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.3
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s^2^(F~o~) + 0.01F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          539
_reflns_number_total             1611
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hu1045.cif
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'Cu1 S2'
_cod_database_code               2101636