Karwowskiite, Ca9(Fe2+0.5□ 0.5)Mg(PO4)7—A New Merrillite Group Mineral from Paralava of the Hatrurim Complex, Daba-Siwaqa, Jordan
Galuskin, Evgeny V.; Galuskina, Irina O.; Kusz, Joachim; Książek, Maria; Vapnik, Yevgeny; Zieliński, Grzegorz; Minerals 14 (2024) 825–; doi:10.3390/min14080825

data_1572528
_publ_section_title
;
 Karwowskiite, Ca9(Fe2+0.5\\square 0.5)Mg(PO4)7---A New Merrillite Group
 Mineral from Paralava of the Hatrurim Complex, Daba-Siwaqa, Jordan
;
_journal_issue                   8
_journal_name_full               Minerals
_journal_page_first              825
_journal_paper_doi               10.3390/min14080825
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'Ca26.83 Fe1.01 Mg3 Na0 Ni0 O84 P21'
_chemical_formula_weight         3199.53
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.3375(2)
_cell_length_b                   10.3375(2)
_cell_length_c                   37.1443(9)
_cell_measurement_reflns_used    3858
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      73.6350
_cell_measurement_theta_min      5.4560
_cell_volume                     3437.59(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            7594
_diffrn_reflns_point_group_measured_fraction_full 0.911
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.699
_diffrn_reflns_theta_min         5.486
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    25.803
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    3.091
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             3172
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.592(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1390
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0212
_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^)+(0.0362P)^2^+2.5451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0540
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    0.821
_reflns_Friedel_fraction_max     0.793
_reflns_number_gt                1366
_reflns_number_total             1390
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            minerals-3146000-supplementary.cif
_cod_data_source_block           geo23_galu2_24_campo4_6032023
_cod_original_cell_volume        3437.60(17)
_cod_database_code               1572528
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.626
_shelx_estimated_absorpt_t_max   0.626
_shelx_res_checksum              45288
_shelx_hkl_checksum              78757