Crystal growth and crystal structures of six novel phases in the Mn/As/O/Cl(Br) system, as well as magnetic properties of α -Mn 3 (AsO 4 ) 2
Weil, Matthias; Kremer, Reinhard K.; Journal of Solid State Chemistry 245 (2017) 115–126; doi:10.1016/j.jssc.2016.09.027

data_1560686
_publ_section_title
;
 Crystal growth and crystal structures of six novel phases in the
 Mn/As/O/Cl(Br) system, as well as magnetic properties of \a -Mn 3 (AsO 4
 ) 2
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              115
_journal_page_last               126
_journal_paper_doi               10.1016/j.jssc.2016.09.027
_journal_volume                  245
_journal_year                    2017
_chemical_formula_sum            'As3 Cl Mn5 O12'
_chemical_formula_weight         726.91
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.8823(12)
_cell_length_b                   9.8823(12)
_cell_length_c                   6.2222(16)
_cell_measurement_reflns_used    5045
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.564
_cell_measurement_theta_min      2.38
_cell_volume                     526.25(16)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ATOMS (Dowty, 2006)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8749
_diffrn_reflns_theta_full        32.56
_diffrn_reflns_theta_max         32.56
_diffrn_reflns_theta_min         2.38
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.517
_exptl_absorpt_correction_T_max  0.6532
_exptl_absorpt_correction_T_min  0.1474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2011)
;
_exptl_crystal_colour            light-pink
_exptl_crystal_density_diffrn    4.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.502
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.0018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0160P)^2^+1.0564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0400
_reflns_number_gt                649
_reflns_number_total             683
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-245-115.CIF
_cod_data_source_block           Mn5(AsO4)3Cl
_cod_database_code               1560686