#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:41:06 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247745 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/30/7703010.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_7703010
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            'Co3 F6 H4 N O8 P3'
_chemical_formula_weight         529.7
_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                 102.676(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9678(9)
_cell_length_b                   7.4883(3)
_cell_length_c                   7.5679(3)
_cell_measurement_reflns_used    354
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.325
_cell_measurement_theta_min      4.5715
_cell_volume                     1104.01(8)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_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  0.0561
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8828
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    5.018
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    3.1871
_exptl_crystal_description       transparent
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.047
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.012
_refine_diff_density_max         2.40
_refine_diff_density_min         -0.95
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.15
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    8
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.0432
_refine_ls_shift/su_mean         0.0146
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0025000002F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                1043
_reflns_number_total             1374
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            c9dt03370j2.cif
_cod_data_source_block           (NH4)Co3(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        'Co3 F6 H4 N1 O8 P3'
_cod_database_code               7703010
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
Co1 Co 0.25 0.25 0 Uani 0.0107(3) 4 1 d
Co2 Co 0.33979(4) 0.51991(10) 0.19292(10) Uani 0.0119(3) 8 1 d
P1 P 0.5 0.3819(3) 0.25 Uani 0.0120(6) 4 1 d
P2 P 0.17406(7) 0.63773(18) 0.08005(18) Uani 0.0093(4) 8 1 d
F1 F 0.16366(16) 0.1282(4) 0.0565(4) Uani 0.0144(10) 8 1 d
F2 F 0.1148(2) 0.5134(5) 0.1070(6) Uani 0.0292(14) 8 1 d
F3 F 0.4714(3) 0.2496(6) 0.0935(7) Uani 0.0458(18) 8 1 d
O1 O 0.4421(2) 0.4887(6) 0.2885(7) Uani 0.0251(15) 8 1 d
O2 O 0.1460(2) 0.7338(5) -0.0948(6) Uani 0.0188(13) 8 1 d
O3 O 0.3105(2) 0.2612(5) 0.2578(6) Uani 0.0166(13) 8 1 d
O4 O 0.2340(2) 0.5165(5) 0.0724(6) Uani 0.0164(13) 8 1 d
N1 N 0.5 0.1352(10) -0.25 Uani 0.021(2) 4 1 d
H1 H 0.463306 0.198711 -0.282898 Uiso 0.038 8 1 d
H2 H 0.499671 0.066235 -0.34543 Uiso 0.038 8 1 d
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba -0.3244 2.2819 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Co 0.3494 0.9721 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
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'
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 Co1 F1 . 7_555 180.0(5)
F1 Co1 O3 . . 99.41(15)
F1 Co1 O3 . 7_555 80.59(15)
F1 Co1 O4 . . 100.46(16)
F1 Co1 O4 . 7_555 79.54(16)
F1 Co1 O3 7_555 . 80.59(15)
F1 Co1 O3 7_555 7_555 99.41(15)
F1 Co1 O4 7_555 . 79.54(16)
F1 Co1 O4 7_555 7_555 100.46(16)
O3 Co1 O3 . 7_555 180.0(5)
O3 Co1 O4 . . 78.85(16)
O3 Co1 O4 . 7_555 101.15(16)
O3 Co1 O4 7_555 . 101.15(16)
O3 Co1 O4 7_555 7_555 78.85(16)
O4 Co1 O4 . 7_555 180.0(5)
F1 Co2 F1 6_555 7_555 171.54(14)
F1 Co2 O1 6_555 . 87.24(18)
F1 Co2 O2 6_555 7_565 90.83(16)
F1 Co2 O3 6_555 . 94.57(15)
F1 Co2 O4 6_555 . 99.72(16)
F1 Co2 O1 7_555 . 95.06(18)
F1 Co2 O2 7_555 7_565 97.23(16)
F1 Co2 O3 7_555 . 77.09(15)
F1 Co2 O4 7_555 . 77.34(15)
O1 Co2 O2 . 7_565 91.42(19)
O1 Co2 O3 . . 96.91(18)
O1 Co2 O4 . . 171.44(19)
O2 Co2 O3 7_565 . 170.27(16)
O2 Co2 O4 7_565 . 93.43(17)
O3 Co2 O4 . . 77.70(16)
F3 P1 F3 . 2_655 100.8(3)
F3 P1 O1 . . 108.7(3)
F3 P1 O1 . 2_655 111.4(3)
F3 P1 O1 2_655 . 111.4(3)
F3 P1 O1 2_655 2_655 108.7(3)
O1 P1 O1 . 2_655 114.9(3)
F2 P2 O2 . . 104.8(2)
F2 P2 O3 . 6_555 106.6(3)
F2 P2 O4 . . 106.0(2)
O2 P2 O3 . 6_555 113.1(2)
O2 P2 O4 . . 113.5(3)
O3 P2 O4 6_555 . 112.1(2)
Co1 F1 Co2 . 6_545 123.70(14)
Co1 F1 Co2 . 7_555 85.11(13)
Co2 F1 Co2 6_545 7_555 126.26(16)
P2 F2 N1 . 7_555 161.2(3)
P1 F3 N1 . . 139.2(3)
Co2 O1 P1 . . 139.4(3)
Co2 O2 P2 7_565 . 134.6(3)
Co1 O3 Co2 . . 87.24(16)
Co1 O3 P2 . 6_545 135.8(3)
Co2 O3 P2 . 6_545 137.0(2)
Co1 O4 Co2 . . 85.95(16)
Co1 O4 P2 . . 138.0(3)
Co2 O4 P2 . . 134.5(2)
F2 N1 F2 7_555 8_554 135.8(3)
F2 N1 F3 7_555 . 57.61(13)
F2 N1 F3 7_555 2_654 139.21(13)
F2 N1 H1 7_555 . 68.6(2)
F2 N1 H1 7_555 2_654 141.14(13)
F2 N1 H2 7_555 . 102.2(4)
F2 N1 H2 7_555 2_654 49.53(10)
F2 N1 F3 8_554 . 139.21(13)
F2 N1 F3 8_554 2_654 57.61(13)
F2 N1 H1 8_554 . 141.14(13)
F2 N1 H1 8_554 2_654 68.6(2)
F2 N1 H2 8_554 . 49.53(10)
F2 N1 H2 8_554 2_654 102.2(4)
F3 N1 F3 . 2_654 145.8(3)
F3 N1 H1 . . 77.00(19)
F3 N1 H1 . 2_654 84.3(2)
F3 N1 H2 . . 158.6(5)
F3 N1 H2 . 2_654 54.0(3)
F3 N1 H1 2_654 . 84.3(2)
F3 N1 H1 2_654 2_654 77.00(19)
F3 N1 H2 2_654 . 54.0(3)
F3 N1 H2 2_654 2_654 158.6(5)
H1 N1 H1 . 2_654 113.2(8)
H1 N1 H2 . . 103.41(3)
H1 N1 H2 . 2_654 114.20(3)
H1 N1 H2 2_654 . 114.20(3)
H1 N1 H2 2_654 2_654 103.41(3)
H2 N1 H2 . 2_654 108.7(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 F1 . 2.076(3)
Co1 F1 7_555 2.076(3)
Co1 O3 . 2.058(4)
Co1 O3 7_555 2.058(4)
Co1 O4 . 2.112(4)
Co1 O4 7_555 2.112(4)
Co2 F1 6_555 2.077(3)
Co2 F1 7_555 2.178(3)
Co2 O1 . 2.026(4)
Co2 O2 7_565 2.031(4)
Co2 O3 . 2.113(4)
Co2 O4 . 2.110(4)
P1 F3 . 1.554(5)
P1 F3 2_655 1.554(5)
P1 O1 . 1.486(5)
P1 O1 2_655 1.486(5)
P2 F2 . 1.554(5)
P2 O2 . 1.502(4)
P2 O3 6_555 1.513(4)
P2 O4 . 1.513(5)
F2 N1 7_555 2.958(5)
F3 N1 . 2.910(6)
N1 H1 . 0.863(4)
N1 H1 2_654 0.863(4)
N1 H2 . 0.887(4)
N1 H2 2_654 0.887(4)
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 H1 O1 4_564 0.863(4) 2.460(5) 3.082(8) 129.6(4)
N1 H1 O2 6_544 0.863(4) 2.192(4) 2.987(5) 153.1(4)
N1 H2 F2 8_554 0.887(4) 2.476(4) 2.958(5) 114.66(10)
N1 H2 F3 2_654 0.887(4) 2.494(5) 2.910(6) 109.3(4)
N1 H2 F3 4_554 0.887(4) 2.452(5) 3.121(8) 132.5(4)
