#------------------------------------------------------------------------------
#$Date: 2021-02-26 12:15:18 +0200 (Fri, 26 Feb 2021) $
#$Revision: 262260 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/06/1560681.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1560681
loop_
_publ_author_name
'Weil, Matthias'
'Kremer, Reinhard K.'
_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 α -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            'As2 Mn3 O8'
_chemical_formula_weight         442.66
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.480(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.4278(5)
_cell_length_b                   6.8421(6)
_cell_length_c                   9.1696(9)
_cell_measurement_reflns_used    2495
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.448
_cell_measurement_theta_min      3.724
_cell_volume                     338.36(5)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       ω-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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3764
_diffrn_reflns_theta_full        30.44
_diffrn_reflns_theta_max         30.44
_diffrn_reflns_theta_min         3.72
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.226
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.1703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2004)
;
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    4.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.0015(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0252P)²+0.0551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                977
_reflns_number_total             1027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-245-115.CIF
_cod_data_source_block           a_Mn3As2O8
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1560681
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.10247(6) 0.64616(5) 0.87700(4) 0.01134(10) Uani 1 1 d . . .
Mn2 Mn 0.0000 0.5000 0.5000 0.01460(12) Uani 1 2 d S . .
As As 0.54299(3) 0.65721(3) 0.69365(2) 0.00807(9) Uani 1 1 d . . .
O1 O 0.0401(3) 0.3457(2) 0.91927(17) 0.0143(3) Uani 1 1 d . . .
O2 O 0.8486(3) 0.6182(2) 0.68588(17) 0.0129(3) Uani 1 1 d . . .
O3 O 0.4885(3) 0.6984(2) 0.86796(17) 0.0124(3) Uani 1 1 d . . .
O4 O 0.1359(3) 0.9669(2) 0.86901(17) 0.0146(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Mn1 O2 117.96(6) 3_567 1_455
O1 Mn1 O1 77.36(6) 3_567 .
O2 Mn1 O1 87.78(6) 1_455 .
O1 Mn1 O3 119.41(6) 3_567 .
O2 Mn1 O3 122.26(6) 1_455 .
O1 Mn1 O3 110.24(6) . .
O1 Mn1 O4 92.48(6) 3_567 .
O2 Mn1 O4 96.38(6) 1_455 .
O1 Mn1 O4 169.81(6) . .
O3 Mn1 O4 75.36(6) . .
O1 Mn1 As 150.71(5) 3_567 .
O2 Mn1 As 91.33(4) 1_455 .
O1 Mn1 As 105.85(5) . .
O3 Mn1 As 31.59(4) . .
O4 Mn1 As 83.41(4) . .
O2 Mn2 O2 180.0 3_666 1_455
O2 Mn2 O4 90.34(6) 3_666 4_575
O2 Mn2 O4 89.66(6) 1_455 4_575
O2 Mn2 O4 89.66(6) 3_666 2_546
O2 Mn2 O4 90.34(6) 1_455 2_546
O4 Mn2 O4 180.0 4_575 2_546
O2 Mn2 O3 94.99(6) 3_666 2_546
O2 Mn2 O3 85.01(6) 1_455 2_546
O4 Mn2 O3 109.58(5) 4_575 2_546
O4 Mn2 O3 70.42(5) 2_546 2_546
O2 Mn2 O3 85.01(6) 3_666 4_575
O2 Mn2 O3 94.99(6) 1_455 4_575
O4 Mn2 O3 70.42(5) 4_575 4_575
O4 Mn2 O3 109.58(5) 2_546 4_575
O3 Mn2 O3 180.0 2_546 4_575
O3 As O1 113.11(8) . 2_556
O3 As O4 107.28(8) . 2_546
O1 As O4 106.15(8) 2_556 2_546
O3 As O2 110.20(7) . .
O1 As O2 106.93(8) 2_556 .
O4 As O2 113.21(7) 2_546 .
As O1 Mn1 117.84(8) 2_546 3_567
As O1 Mn1 131.75(9) 2_546 .
Mn1 O1 Mn1 102.64(6) 3_567 .
As O2 Mn1 120.15(8) . 1_655
As O2 Mn2 124.20(8) . 1_655
Mn1 O2 Mn2 115.05(6) 1_655 1_655
As O3 Mn1 106.69(7) . .
As O3 Mn2 128.97(8) . 2_556
Mn1 O3 Mn2 95.42(6) . 2_556
As O4 Mn1 137.21(8) 2_556 .
As O4 Mn2 123.55(8) 2_556 2_556
Mn1 O4 Mn2 98.99(6) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.1019(17) 3_567
Mn1 O2 2.1121(15) 1_455
Mn1 O1 2.1259(14) .
Mn1 O3 2.1365(15) .
Mn1 O4 2.2041(15) .
Mn1 As 3.0752(4) .
Mn2 O2 2.1331(15) 3_666
Mn2 O2 2.1331(15) 1_455
Mn2 O4 2.2053(14) 4_575
Mn2 O4 2.2053(14) 2_546
Mn2 O3 2.3898(15) 2_546
Mn2 O3 2.3898(15) 4_575
As O3 1.6818(16) .
As O1 1.6835(14) 2_556
As O4 1.6859(14) 2_546
As O2 1.6898(14) .
O1 As 1.6835(14) 2_546
O1 Mn1 2.1019(17) 3_567
O2 Mn1 2.1121(14) 1_655
O2 Mn2 2.1331(15) 1_655
O3 Mn2 2.3898(15) 2_556
O4 As 1.6859(14) 2_556
O4 Mn2 2.2053(14) 2_556
