Chromium Members of the Pumpellyite Group: Shuiskite-(Cr), Ca2CrCr2[SiO4][Si2O6(OH)](OH)2O, a New Mineral, and Shuiskite-(Mg), a New Species Name for Shuiskite
Lykova, Inna; Varlamov, Dmitry; Chukanov, Nikita; Pekov, Igor; Belakovskiy, Dmitry; Ivanov, Oleg; Zubkova, Natalia; Britvin, Sergey; Minerals 10 (2020) 390–; doi:10.3390/min10050390

data_1558004
_publ_section_title
;
 Chromium Members of the Pumpellyite Group: Shuiskite-(Cr),
 Ca2CrCr2[SiO4][Si2O6(OH)](OH)2O, a New Mineral, and Shuiskite-(Mg), a New
 Species Name for Shuiskite
;
_journal_issue                   5
_journal_name_full               Minerals
_journal_page_first              390
_journal_paper_doi               10.3390/min10050390
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'Al0.6 Ca2 Cr1.92 H3.48 Mg0.48 O14 Si3'
_chemical_formula_weight         519.63
_chemical_name_common            shuiskite-(Cr)
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 97.833(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2436(6)
_cell_length_b                   5.9999(2)
_cell_length_c                   8.8316(3)
_cell_measurement_reflns_used    4699
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.6290
_cell_measurement_theta_min      2.9260
_cell_volume                     1010.18(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Xcalibur S'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3579
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.792
_diffrn_reflns_theta_min         2.938
_exptl_absorpt_coefficient_mu    3.618
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            grey-green
_exptl_crystal_density_diffrn    3.417
_exptl_crystal_description       needle
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.049
_refine_diff_density_max         1.342
_refine_diff_density_min         -1.706
_refine_diff_density_rms         0.285
_refine_ls_extinction_coef       0.0012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         3579
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+5.7592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2793
_reflns_number_total             3579
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            minerals-782521-supplementary.cif
_cod_data_source_block           6133
_cod_original_cell_volume        1010.17(6)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Al0.60 H3.48 Ca2 Cr1.92 Mg0.48 O14 Si3'
_cod_database_code               1558004
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              99028
_shelx_hkl_checksum              2440