#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:41:06 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247745 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/30/7703009.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_7703009
loop_
_publ_author_name
'Jiang, Jianhua'
'Zhu, Bei'
'Zhu, Tianyu'
'Yang, Haoming'
'Jin, Yong'
'Lü, Minfeng'
_publ_section_title
;
 Open-framework ammonium transition metal fluorophosphates with a Kagomé
 lattice network: synthesis, structure and magnetic properties.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              841
_journal_page_last               849
_journal_paper_doi               10.1039/c9dt03370j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'F6 H4 Mn3 N O8 P3'
_chemical_formula_weight         517.8
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_update_record
;
2019-08-18 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.589(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.3151(6)
_cell_length_b                   7.6382(2)
_cell_length_c                   7.8312(2)
_cell_measurement_reflns_used    700
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.72
_cell_measurement_theta_min      2.857
_cell_volume                     1181.16(6)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.89
_diffrn_measurement_device       CCD
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9962
_diffrn_reflns_theta_full        30.28
_diffrn_reflns_theta_max         33.77
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    3.685
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.9116
_exptl_crystal_description       transparent
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.027
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.24
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    8
_refine_ls_number_parameters     98
_refine_ls_number_reflns         2114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.0200
_refine_ls_shift/su_mean         0.0046
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0329
_refine_ls_wR_factor_ref         0.0389
_reflns_number_gt                1176
_reflns_number_total             2114
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            c9dt03370j2.cif
_cod_data_source_block           (NH4)Mn3(PO3F)2(PO2F2)2F2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7703009--7703010.cif.
;
_cod_original_formula_sum        'F6 H4 Mn3 N1 O8 P3'
_cod_database_code               7703009
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 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_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Mn1 Mn 0.25 0.25 0 Uani 0.0124(2) 4 1 d
Mn2 Mn 0.34124(3) 0.47185(7) -0.29419(7) Uani 0.01265(16) 8 1 d
P1 P 0.5 0.62673(17) -0.25 Uani 0.0152(4) 4 1 d
P2 P 0.32642(4) 0.14076(12) 0.42129(12) Uani 0.0109(3) 8 1 d
F1 F 0.33837(10) 0.3727(3) -0.0461(2) Uani 0.0172(7) 8 1 d
F2 F 0.38564(11) 0.0197(3) 0.3944(3) Uani 0.0279(8) 8 1 d
F3 F 0.53075(13) 0.7591(3) -0.0985(3) Uani 0.0410(10) 8 1 d
O1 O 0.44436(12) 0.5248(4) -0.2049(3) Uani 0.0251(9) 8 1 d
O2 O 0.35596(13) 0.2337(3) 0.5900(3) Uani 0.0190(8) 8 1 d
O3 O 0.31024(12) 0.2599(3) 0.2630(3) Uani 0.0167(8) 8 1 d
O4 O 0.23172(12) 0.5192(3) 0.0735(3) Uani 0.0177(8) 8 1 d
N1 N 0 0.3480(6) 0.25 Uani 0.0308(18) 4 1 d
H1 H 0.012553 0.420423 0.337155 Uiso 0.034 8 1 d
H2 H 0.031072 0.2764 0.23212 Uiso 0.034 8 1 d
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F 0.0171 0.0103 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Mn 0.3368 0.7283 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
F1 Mn1 F1 . 7_555 180.0(5)
F1 Mn1 O3 . . 80.39(8)
F1 Mn1 O3 . 7_555 99.61(8)
F1 Mn1 O4 . . 80.40(9)
F1 Mn1 O4 . 7_555 99.60(9)
F1 Mn1 O3 7_555 . 99.61(8)
F1 Mn1 O3 7_555 7_555 80.39(8)
F1 Mn1 O4 7_555 . 99.60(9)
F1 Mn1 O4 7_555 7_555 80.40(9)
O3 Mn1 O3 . 7_555 180.0(5)
O3 Mn1 O4 . . 78.91(9)
O3 Mn1 O4 . 7_555 101.09(9)
O3 Mn1 O4 7_555 . 101.09(9)
O3 Mn1 O4 7_555 7_555 78.91(9)
O4 Mn1 O4 . 7_555 180.0(5)
F1 Mn2 F1 . 4_564 169.51(8)
F1 Mn2 O1 . . 90.21(9)
F1 Mn2 O2 . 1_554 97.23(9)
F1 Mn2 O3 . 4_564 94.33(9)
F1 Mn2 O4 . 4_564 101.54(9)
F1 Mn2 O1 4_564 . 90.48(9)
F1 Mn2 O2 4_564 1_554 93.15(9)
F1 Mn2 O3 4_564 4_564 75.18(8)
F1 Mn2 O4 4_564 4_564 76.28(8)
O1 Mn2 O2 . 1_554 94.55(10)
O1 Mn2 O3 . 4_564 93.65(10)
O1 Mn2 O4 . 4_564 165.05(10)
O2 Mn2 O3 1_554 4_564 165.79(9)
O2 Mn2 O4 1_554 4_564 93.11(9)
O3 Mn2 O4 4_564 4_564 76.44(8)
F3 P1 F3 . 2_654 99.97(14)
F3 P1 O1 . . 110.37(14)
F3 P1 O1 . 2_654 109.13(13)
F3 P1 O1 2_654 . 109.13(13)
F3 P1 O1 2_654 2_654 110.37(14)
O1 P1 O1 . 2_654 116.60(17)
F2 P2 O2 . . 103.72(13)
F2 P2 O3 . . 105.69(14)
F2 P2 O4 . 6_545 105.69(13)
O2 P2 O3 . . 113.82(14)
O2 P2 O4 . 6_545 114.95(15)
O3 P2 O4 . 6_545 111.81(13)
Mn1 F1 Mn2 . . 121.56(8)
Mn1 F1 Mn2 . 4_565 86.22(8)
Mn2 F1 Mn2 . 4_565 127.53(10)
P1 F3 N1 . 5_555 134.23(16)
Mn2 O1 P1 . . 141.62(16)
Mn2 O2 P2 1_556 . 136.84(14)
Mn1 O3 Mn2 . 4_565 87.90(8)
Mn1 O3 P2 . . 137.33(14)
Mn2 O3 P2 4_565 . 134.77(13)
Mn1 O4 Mn2 . 4_565 86.47(8)
Mn1 O4 P2 . 6_555 139.99(14)
Mn2 O4 P2 4_565 6_555 132.21(14)
F3 N1 F3 5_445 6_545 153.98(19)
F3 N1 H1 5_445 . 140.3(2)
F3 N1 H1 5_445 2_555 61.17(13)
F3 N1 H2 5_445 . 53.22(5)
F3 N1 H2 5_445 2_555 108.4(2)
F3 N1 H1 6_545 . 61.17(13)
F3 N1 H1 6_545 2_555 140.3(2)
F3 N1 H2 6_545 . 108.4(2)
F3 N1 H2 6_545 2_555 53.22(5)
H1 N1 H1 . 2_555 100.9(5)
H1 N1 H2 . . 115.846(5)
H1 N1 H2 . 2_555 111.313(5)
H1 N1 H2 2_555 . 111.313(5)
H1 N1 H2 2_555 2_555 115.846(5)
H2 N1 H2 . 2_555 102.2(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mn1 F1 . 2.130(2)
Mn1 F1 7_555 2.130(2)
Mn1 O3 . 2.136(2)
Mn1 O3 7_555 2.136(2)
Mn1 O4 . 2.191(2)
Mn1 O4 7_555 2.191(2)
Mn2 F1 . 2.099(2)
Mn2 F1 4_564 2.291(2)
Mn2 O1 . 2.086(2)
Mn2 O2 1_554 2.085(3)
Mn2 O3 4_564 2.220(2)
Mn2 O4 4_564 2.224(2)
P1 F3 . 1.572(2)
P1 F3 2_654 1.572(2)
P1 O1 . 1.482(3)
P1 O1 2_654 1.482(3)
P2 F2 . 1.570(3)
P2 O2 . 1.496(2)
P2 O3 . 1.510(2)
P2 O4 6_545 1.510(3)
F3 N1 5_555 3.017(3)
N1 H1 . 0.869(3)
N1 H1 2_555 0.869(3)
N1 H2 . 0.871(3)
N1 H2 2_555 0.871(3)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H2 O1 7_555 0.871(3) 2.374(3) 3.114(5) 143.0(3)
N1 H2 O2 7_556 0.871(3) 2.390(2) 2.966(3) 124.03(14)
