Babanekite, Cu3(AsO4)2 . 8H2O, from Jachymov, Czech Republic - a new member of the vivianite group
Jakub Plasil; Pavel Skacha; Jiri Sejkora; Radek Skoda; Milan Novak; Frantisek Veselovsky; Jan Hlousek; Journal of GeoSciences 62 (2017) 261–270; doi:10.3190/jgeosci.248

data_1566254
_publ_section_title
;
 Babanekite, Cu3(AsO4)2 . 8H2O, from Jachymov, Czech Republic - a new
 member of the vivianite group
;
_journal_name_full               'Journal of GeoSciences'
_journal_page_first              261
_journal_page_last               270
_journal_paper_doi               10.3190/jgeosci.248
_journal_volume                  62
_journal_year                    2017
_chemical_absolute_configuration .
_chemical_formula_sum            'As2 Co0 Cu2.92 H16 O16 Zn0'
_chemical_formula_weight         607.5
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.399(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1729(3)
_cell_length_b                   13.5088(4)
_cell_length_c                   4.7496(1)
_cell_measurement_reflns_used    3642
_cell_measurement_temperature    297.0(10)
_cell_measurement_theta_max      31.08
_cell_measurement_theta_min      4.16
_cell_volume                     629.28(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_diffrn_ambient_temperature      297
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5722
_diffrn_reflns_theta_full        30.63
_diffrn_reflns_theta_max         31.13
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    10.201
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    3.2062
_exptl_crystal_description
;
;
_exptl_crystal_F_000             589
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.47
_refine_ls_goodness_of_fit_ref   1.40
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    4
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1005
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.0441
_refine_ls_shift/su_mean         0.0049
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0527
_reflns_number_gt                864
_reflns_number_total             1005
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            jgeosci.248_babanekite.cif
_cod_data_source_block           I
_cod_database_code               1566254