Crystal structure of a new tripotassium hexanickel iron hexaphosphate
Ouaatta, Said; Assani, Abderrazzak; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 75 (2019) 402–404; doi:10.1107/S2056989019002706

data_2242859
_publ_section_title
;
 Crystal structure of a new tripotassium hexanickel iron hexaphosphate
;
_journal_coeditor_code           VN2144
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              402
_journal_page_last               404
_journal_paper_doi               10.1107/S2056989019002706
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'K3 Ni6 Fe (P O4)6'
_chemical_formula_moiety         'Fe K3 Ni6 O24 P6'
_chemical_formula_structural     'K3 Ni6 Fe (P O4)6'
_chemical_formula_sum            'Fe K3 Ni6 O24 P6'
_chemical_formula_weight         1095.23
_chemical_name_systematic
;
Tripotassium hexanickel iron hexaphosphate
;
_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'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 103.8420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6853(4)
_cell_length_b                   14.1009(5)
_cell_length_c                   6.5481(2)
_cell_measurement_reflns_used    1981
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.725
_cell_measurement_theta_min      2.437
_cell_volume                     957.97(6)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'PHOTON100 CMOS area-detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE Super DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_source         'INCOATEC I\mS micro-focus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.725
_diffrn_reflns_theta_min         2.437
_exptl_absorpt_coefficient_mu    7.787
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.797
_exptl_crystal_description       block
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.342
_refine_diff_density_min         -1.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0262P)^2^+6.1957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                1891
_reflns_number_total             1981
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
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_shelx_hkl_checksum              22345
_shelx_res_checksum              68076
_cod_database_fobs_code 2242859