Giftgrubeite, CaMn2Ca2(AsO4)2(AsO3OH)2 . 4H2O, a new member of the hureaulite group from Sainte-Marie-aux-Mines, Haut-Rhin Department, Vosges, France
Nicolas Meisser; Jakub Plasil; Thierry Brunsperger; Cedric Lheur; Radek Skoda; Journal of GeoSciences 64 (2019) 73–80; doi:10.3190/jgeosci.276

data_1566250
_publ_section_title
;
 Giftgrubeite, CaMn2Ca2(AsO4)2(AsO3OH)2 . 4H2O, a new member of the
 hureaulite group from Sainte-Marie-aux-Mines, Haut-Rhin Department,
 Vosges, France
;
_journal_name_full               'Journal of GeoSciences'
_journal_page_first              73
_journal_page_last               80
_journal_paper_doi               10.3190/jgeosci.276
_journal_volume                  64
_journal_year                    2019
_chemical_absolute_configuration .
_chemical_formula_sum            'As4 Ca3 H10 Mg0.697 Mn1.303 O20'
_chemical_formula_weight         838.5
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.790(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4950(10)
_cell_length_b                   9.4750(4)
_cell_length_c                   9.9860(5)
_cell_measurement_reflns_used    290
_cell_measurement_temperature    282(15)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      3.95
_cell_volume                     1737.67(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.30e (Agilent, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.30e (Agilent, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.30e (Agilent, 2015)'
_diffrn_ambient_temperature      282
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.86
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1255
_diffrn_reflns_av_unetI/netI     0.2546
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3398
_diffrn_reflns_theta_full        23.35
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         3.26
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.537
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.30e (Agilent, 2015)
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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    3.2052
_exptl_crystal_F_000             1578
_exptl_crystal_size_max          0.046
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.021
_refine_diff_density_max         4.41
_refine_diff_density_min         -2.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.22
_refine_ls_goodness_of_fit_ref   0.99
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    9
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1907
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2163
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.0331
_refine_ls_shift/su_mean         0.0029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0049000001I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.2610
_reflns_number_gt                542
_reflns_number_total             1907
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            jgeosci.276_giftgrubeite.cif
_cod_data_source_block           I
_cod_database_code               1566250