#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:01:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179499 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/96/4339602.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_4339602
loop_
_publ_author_name
'Wang, Zheming'
'Zhang, Xueyu'
'Batten, Stuart R.'
'Kurmoo, Mohamedally'
'Gao, Song'
_publ_section_title
;
 [CH3NH2(CH2)2NH2CH3][M2(HCOO)6] (M = MnII and CoII): weak ferromagnetic
 metal formate frameworks of unique binodal 6-connected
 (4(12).6(3))(4(9).6(6)) topology, templated by a diammonium cation.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8439
_journal_page_last               8441
_journal_paper_doi               10.1021/ic700924j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C10 H20 Co2 N2 O12'
_chemical_formula_weight         478.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   8.1805(4)
_cell_length_b                   8.1805(4)
_cell_length_c                   14.6798(6)
_cell_measurement_reflns_used    5455
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     850.77(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'NONIUS KappaCCD Diffractometer'
_diffrn_measurement_method       CCD
_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  0.0863
_diffrn_reflns_av_sigmaI/netI    0.0485
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10264
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    2.016
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995, 1997)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0321
_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/[σ²(Fo²)+(0.0454P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                459
_reflns_number_total             656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700924j-file003.cif
_cod_data_source_block           2Co
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P -31c'
_cod_database_code               4339602
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
Co1 Co 0.0000 0.0000 0.0000 0.0241(3) Uani 1 6 d S
Co2 Co 0.3333 0.6667 0.2500 0.0256(3) Uani 1 6 d S
O1 O 0.2180(3) 0.2067(3) 0.08090(12) 0.0370(5) Uani 1 1 d .
O2 O 0.3437(3) 0.4588(3) 0.16993(12) 0.0373(5) Uani 1 1 d .
C1 C 0.2103(4) 0.3265(4) 0.12826(18) 0.0331(7) Uani 1 1 d .
H1 H 0.0929 0.3176 0.1336 0.040 Uiso 1 1 calc R
C2 C 0.6667 0.3333 0.2057(5) 0.100(3) Uani 1 3 d S
C3 C 0.6667 0.3333 0.0382(4) 0.0519(14) Uani 1 3 d S
N1 N 0.5851(11) 0.2555(11) 0.1304(5) 0.0392(18) Uani 0.33 1 d P
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0247(4) 0.0247(4) 0.0230(5) 0.000 0.000 0.01235(19)
Co2 0.0260(4) 0.0260(4) 0.0247(5) 0.000 0.000 0.01302(19)
O1 0.0358(12) 0.0351(12) 0.0394(10) -0.0132(9) -0.0071(9) 0.0172(10)
O2 0.0356(12) 0.0354(12) 0.0397(10) -0.0106(9) -0.0065(9) 0.0167(10)
C1 0.0262(16) 0.0347(17) 0.0373(15) -0.0015(13) 0.0002(12) 0.0143(15)
C2 0.126(5) 0.126(5) 0.047(4) 0.000 0.000 0.063(2)
C3 0.059(2) 0.059(2) 0.038(3) 0.000 0.000 0.0293(12)
N1 0.042(6) 0.031(6) 0.045(4) -0.003(3) -0.007(3) 0.018(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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 Co1 O1 180.00(13) . 7
O1 Co1 O1 88.69(8) . 9
O1 Co1 O1 91.31(8) 7 9
O1 Co1 O1 88.69(8) . 8
O1 Co1 O1 91.31(8) 7 8
O1 Co1 O1 91.31(8) 9 8
O1 Co1 O1 91.31(8) . 2
O1 Co1 O1 88.69(8) 7 2
O1 Co1 O1 88.69(8) 9 2
O1 Co1 O1 180.00(10) 8 2
O1 Co1 O1 91.31(8) . 3
O1 Co1 O1 88.69(8) 7 3
O1 Co1 O1 180.00(12) 9 3
O1 Co1 O1 88.69(8) 8 3
O1 Co1 O1 91.31(8) 2 3
O2 Co2 O2 91.12(11) 6_565 3_565
O2 Co2 O2 91.81(7) 6_565 5
O2 Co2 O2 85.39(10) 3_565 5
O2 Co2 O2 85.39(10) 6_565 2_665
O2 Co2 O2 91.81(7) 3_565 2_665
O2 Co2 O2 176.01(11) 5 2_665
O2 Co2 O2 176.01(11) 6_565 .
O2 Co2 O2 91.81(7) 3_565 .
O2 Co2 O2 91.12(11) 5 .
O2 Co2 O2 91.81(7) 2_665 .
O2 Co2 O2 91.81(7) 6_565 4_665
O2 Co2 O2 176.01(11) 3_565 4_665
O2 Co2 O2 91.81(7) 5 4_665
O2 Co2 O2 91.12(11) 2_665 4_665
O2 Co2 O2 85.39(10) . 4_665
C1 O1 Co1 126.81(19) . .
C1 O2 Co2 127.19(18) . .
O1 C1 O2 126.8(3) . .
O1 C1 H1 116.6 . .
O2 C1 H1 116.6 . .
N1 C2 N1 52.3(5) 2_655 .
N1 C2 N1 52.3(5) 2_655 3_665
N1 C2 N1 52.3(5) . 3_665
N1 C2 C2 149.4(3) 2_655 4_665
N1 C2 C2 149.4(3) . 4_665
N1 C2 C2 149.4(3) 3_665 4_665
N1 C3 N1 44.2(4) 2_655 .
N1 C3 N1 44.2(4) 2_655 3_665
N1 C3 N1 44.2(4) . 3_665
N1 N1 N1 60.000(1) 2_655 3_665
N1 N1 C2 63.9(3) 2_655 .
N1 N1 C2 63.9(3) 3_665 .
N1 N1 C3 67.9(2) 2_655 .
N1 N1 C3 67.9(2) 3_665 .
C2 N1 C3 123.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.1058(18) .
Co1 O1 2.1058(18) 7
Co1 O1 2.1058(18) 9
Co1 O1 2.1058(18) 8
Co1 O1 2.1058(18) 2
Co1 O1 2.1058(18) 3
Co2 O2 2.1035(18) 6_565
Co2 O2 2.1035(19) 3_565
Co2 O2 2.1035(19) 5
Co2 O2 2.1035(19) 2_665
Co2 O2 2.1035(18) .
Co2 O2 2.1035(19) 4_665
O1 C1 1.229(3) .
O2 C1 1.247(3) .
C1 H1 0.9300 .
C2 N1 1.284(8) 2_655
C2 N1 1.284(8) .
C2 N1 1.284(8) 3_665
C2 C2 1.302(14) 4_665
C3 N1 1.502(8) 2_655
C3 N1 1.502(8) .
C3 N1 1.502(8) 3_665
N1 N1 1.131(11) 2_655
N1 N1 1.131(11) 3_665
