Multidimensional structural variation in the cyanotrichite family of merotypes: camerolaite-3b-Fβar 1.
Mills, Stuart J.; Christy, Andrew G.; Favreau, Georges; Galea-Clolus, Valérie; Acta crystallographica Section B, Structural science, crystal engineering and materials 73 (2017) 950–955; doi:10.1107/S2052520617010769

data_2311792
_publ_section_title
;
 Multidimensional structural variation in the cyanotrichite family of
 merotypes: camerolaite-3b-F\bar 1.
;
_journal_coeditor_code           PS5062SUP1
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              950
_journal_page_last               955
_journal_paper_doi               10.1107/S2052520617010769
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'Al3 Cu6 O30 S Sb'
_chemical_formula_sum            'Al3 Cu6 O30 S Sb'
_chemical_formula_weight         1098.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           'SHELXL-97 and SHELXL-2016/6'
_cell_angle_alpha                108.67(4)
_cell_angle_beta                 83.41(3)
_cell_angle_gamma                126.64(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7660(16)
_cell_length_b                   8.759(4)
_cell_length_c                   11.306(2)
_cell_measurement_reflns_used    10030
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.589
_cell_measurement_theta_min      1.911
_cell_volume                     581.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.695
_diffrn_measurement_device_type  'ADSC Quantum 315r detector'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71091
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.901
_diffrn_reflns_Laue_measured_fraction_max 0.695
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9978
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.695
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.589
_diffrn_reflns_theta_min         1.911
_diffrn_source                   synchrotron
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  60
_diffrn_standards_number         360
_exptl_absorpt_coefficient_mu    6.844
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.129
_exptl_crystal_description       needle
_exptl_crystal_F_000             520.0
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.002
_exptl_transmission_factor_max   0.4340
_exptl_transmission_factor_min   0.3043
_refine_diff_density_max         4.361
_refine_diff_density_min         -2.476
_refine_diff_density_rms         0.465
_refine_ls_extinction_coef       0.032(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2704
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1915P)^2^+4.8517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2595
_refine_ls_wR_factor_ref         0.2707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2402
_reflns_number_total             2704
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ps5062sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        581.6(3)
_cod_database_code               2311792
_shelx_shelxl_version_number     '97 and 2016/6'