A first Mn member in the struvite morphotropic series, CsMn(H~2~O)~6~(PO~4~): hydrothermal synthesis, crystal structure and interconnections within the family of related phosphates
Kiriukhina, Galina V.; Yakubovich, Olga V.; Kochetkova, Ekaterina M.; Dimitrova, Olga V.; Volkov, Anatoliy S.; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618009798

data_2021185
_publ_section_title
;
 A first Mn member in the struvite morphotropic series,
 CsMn(H~2~O)~6~(PO~4~): hydrothermal synthesis, crystal structure and
 interconnections within the family of related phosphates
;
_journal_coeditor_code           FN3263
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618009798
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Cs Mn (H2 O)6 (P O4)'
_chemical_formula_moiety         'H12 Mn O6, O4 P, Cs'
_chemical_formula_sum            'Cs H12 Mn O10 P'
_chemical_formula_weight         390.92
_chemical_name_common            'Caesium manganese hexahydrate phosphate'
_chemical_name_systematic        'Caesium manganese hexahydrate phosphate'
_space_group_crystal_system      hexagonal
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   6.9809(7)
_cell_length_b                   6.9809(7)
_cell_length_c                   12.0270(9)
_cell_measurement_reflns_used    3866
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.4917
_cell_measurement_theta_min      3.3630
_cell_volume                     507.59(8)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
SHELXT (Sheldrick, 2015a) within WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b) within WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a) within WinGX (Farrugia, 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0630
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9705
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.529
_diffrn_reflns_theta_min         3.370
_exptl_absorpt_coefficient_mu    5.021
_exptl_absorpt_correction_T_max  0.658
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Numerical absorption correction based on gaussian
integration over a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.792
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 283 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.015(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         737
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0200P)^2^+0.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                687
_reflns_number_total             737
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3263sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        507.59(11)
_cod_database_code               2021185
_cod_database_fobs_code          2021185
_shelx_estimated_absorpt_t_min   0.577
_shelx_estimated_absorpt_t_max   0.739
_shelx_hkl_checksum              50133
_shelx_res_checksum              47304