Richardsite, Zn2CuGaS4, A New Gallium-Essential Member of the Stannite Group from the Gem Mines near Merelani, Tanzania
Bindi, Luca; Jaszczak, John A.; Minerals 10 (2020) 467–; doi:10.3390/min10050467

data_1558193
_publ_section_title
;
 Richardsite, Zn2CuGaS4, A New Gallium-Essential Member of the Stannite
 Group from the Gem Mines near Merelani, Tanzania
;
_journal_issue                   5
_journal_name_full               Minerals
_journal_page_first              467
_journal_paper_doi               10.3390/min10050467
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'Cu Ga S4 Zn2'
_chemical_formula_sum            'Cu Ga S4 Zn2'
_chemical_formula_weight         392.29
_chemical_name_common            richardsite
_space_group_IT_number           121
_space_group_name_Hall           'I -4 2'
_space_group_name_H-M_alt        'I -4 2 m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I -4 2 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.3626(2)
_cell_length_b                   5.3626(2)
_cell_length_c                   10.5873(5)
_cell_measurement_reflns_used    155
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      14.7
_cell_measurement_theta_min      6.8
_cell_volume                     304.46(2)
_computing_cell_refinement       'APEX3 (Bruker Inc., 2016)'
_computing_data_collection       'APEX3 (Bruker Inc., 2016)'
_computing_data_reduction        'APEX3 (Bruker Inc., 2016)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6019
_diffrn_reflns_theta_full        46.99
_diffrn_reflns_theta_max         46.99
_diffrn_reflns_theta_min         3.85
_exptl_absorpt_coefficient_mu    16.835
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSPACK</i>; Bruker Inc., 2016)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.104
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_coef       0.072(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0092P)^2^+0.2750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                655
_reflns_number_total             738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            minerals-796729-supplementary.cif
_cod_data_source_block           richardsite
_cod_original_sg_symbol_H-M      I-42m
_cod_database_code               1558193