#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:43:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179125 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/87/4308778.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_4308778
loop_
_publ_author_name
'Zheming Wang'
'Bin Zhang'
'Mohamedally Kurmoo'
'Mark A. Green'
'Hideki Fujiwara'
'Takeo Otsuka'
'Hayao Kobayashi'
_publ_section_title
;
Synthesis and Characterization of a Porous Magnetic Diamond Framework,
Co3(HCOO)6, and Its N2 Sorption Characteristic
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1230
_journal_page_last               1237
_journal_paper_doi               10.1021/ic048986r
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C6 H6 Co3 O12'
_chemical_formula_weight         446.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 127.193(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2858(4)
_cell_length_b                   9.8690(4)
_cell_length_c                   18.1797(6)
_cell_measurement_reflns_used    28990
_cell_measurement_temperature    180.0(1)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.49
_cell_volume                     1613.00(11)
_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      180.0(1)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_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  0.1137
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28990
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.49
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.098
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
Sortav (Blessing 1995, 1997)
;
_exptl_crystal_colour            'violet red'
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0030(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0356
_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)+(0.0362P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                2583
_reflns_number_total             3688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048986rsi20041026_094359_4.cif
_cod_data_source_block           2-at-180K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1613.00(10)
_cod_database_code               4308778
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Co1 Co 0.37780(5) 0.07788(4) 0.13315(3) 0.01832(13) Uani 1 1 d . . .
Co2 Co 0.56982(5) -0.11228(4) 0.31021(3) 0.01953(14) Uani 1 1 d . . .
Co3 Co 0.5000 0.0000 0.0000 0.02065(17) Uani 1 2 d S . .
Co4 Co 0.0000 0.0000 0.0000 0.02096(17) Uani 1 2 d S . .
O1 O 0.4371(2) 0.19830(19) 0.24532(13) 0.0209(5) Uani 1 1 d . . .
O2 O 0.5507(3) 0.0577(2) 0.36741(14) 0.0271(5) Uani 1 1 d . . .
O3 O 0.5892(3) -0.0068(2) 0.21842(14) 0.0210(5) Uani 1 1 d . . .
O4 O 0.6813(3) 0.0047(2) 0.13954(15) 0.0295(6) Uani 1 1 d . . .
O5 O 0.4551(3) 0.25505(19) 0.10878(14) 0.0222(5) Uani 1 1 d . . .
O6 O 0.4794(3) 0.2082(2) -0.00224(15) 0.0279(6) Uani 1 1 d . . .
O7 O 0.3451(3) -0.0845(2) 0.19484(14) 0.0223(5) Uani 1 1 d . . .
O8 O 0.1007(3) -0.1057(2) 0.12313(16) 0.0299(6) Uani 1 1 d . . .
O9 O 0.3390(3) -0.0275(2) 0.02360(14) 0.0221(5) Uani 1 1 d . . .
O10 O 0.1152(3) -0.1147(2) -0.03321(15) 0.0265(5) Uani 1 1 d . . .
O11 O 0.1642(2) 0.1533(2) 0.06063(13) 0.0215(5) Uani 1 1 d . . .
O12 O 0.2052(3) 0.3761(2) 0.09180(15) 0.0253(5) Uani 1 1 d . . .
C1 C 0.4993(4) 0.1707(3) 0.3299(2) 0.0266(8) Uani 1 1 d . . .
C2 C 0.6931(4) -0.0145(3) 0.2111(2) 0.0266(8) Uani 1 1 d . . .
C3 C 0.4693(4) 0.2873(3) 0.0471(2) 0.0279(8) Uani 1 1 d . . .
C4 C 0.2310(4) -0.1303(3) 0.1858(2) 0.0264(8) Uani 1 1 d . . .
C5 C 0.2254(4) -0.1061(3) -0.0298(2) 0.0253(8) Uani 1 1 d . . .
C6 C 0.1218(4) 0.2775(3) 0.0504(2) 0.0245(8) Uani 1 1 d . . .
H1 H 0.511(3) 0.255(3) 0.3701(17) 0.009(7) Uiso 1 1 d . . .
H2 H 0.784(4) -0.038(3) 0.264(2) 0.032(10) Uiso 1 1 d . . .
H3 H 0.475(4) 0.386(3) 0.038(2) 0.024(9) Uiso 1 1 d . . .
H4 H 0.256(4) -0.200(3) 0.235(2) 0.034(9) Uiso 1 1 d . . .
H5 H 0.234(4) -0.156(3) -0.068(2) 0.028(9) Uiso 1 1 d . . .
H6 H 0.013(4) 0.299(3) 0.005(2) 0.020(8) Uiso 1 1 d . . .
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'
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
_geom_angle_publ_flag
O9 Co1 O11 94.67(8) . . ?
O9 Co1 O3 89.75(8) . . ?
O11 Co1 O3 172.71(8) . . ?
O9 Co1 O1 173.05(9) . . ?
O11 Co1 O1 88.84(8) . . ?
O3 Co1 O1 87.39(8) . . ?
O9 Co1 O7 97.35(8) . . ?
O11 Co1 O7 95.83(8) . . ?
O3 Co1 O7 77.83(8) . . ?
O1 Co1 O7 88.24(8) . . ?
O9 Co1 O5 95.10(8) . . ?
O11 Co1 O5 92.19(8) . . ?
O3 Co1 O5 93.19(8) . . ?
O1 Co1 O5 78.75(8) . . ?
O7 Co1 O5 164.58(8) . . ?
O12 Co2 O2 93.43(9) 2_645 . ?
O12 Co2 O3 92.86(9) 2_645 . ?
O2 Co2 O3 95.21(8) . . ?
O12 Co2 O1 91.99(9) 2_645 2_645 ?
O2 Co2 O1 169.97(9) . 2_645 ?
O3 Co2 O1 92.94(8) . 2_645 ?
O12 Co2 O5 88.63(9) 2_645 2_645 ?
O2 Co2 O5 93.13(8) . 2_645 ?
O3 Co2 O5 171.42(8) . 2_645 ?
O1 Co2 O5 78.56(8) 2_645 2_645 ?
O12 Co2 O7 170.41(8) 2_645 . ?
O2 Co2 O7 88.07(8) . . ?
O3 Co2 O7 77.57(8) . . ?
O1 Co2 O7 87.98(8) 2_645 . ?
O5 Co2 O7 100.75(9) 2_645 . ?
O6 Co3 O6 180.0 3_655 . ?
O6 Co3 O4 88.99(9) 3_655 . ?
O6 Co3 O4 91.01(9) . . ?
O6 Co3 O4 91.01(9) 3_655 3_655 ?
O6 Co3 O4 88.99(9) . 3_655 ?
O4 Co3 O4 180.00(12) . 3_655 ?
O6 Co3 O9 88.21(8) 3_655 . ?
O6 Co3 O9 91.79(8) . . ?
O4 Co3 O9 95.01(8) . . ?
O4 Co3 O9 84.99(8) 3_655 . ?
O6 Co3 O9 91.79(8) 3_655 3_655 ?
O6 Co3 O9 88.21(8) . 3_655 ?
O4 Co3 O9 84.99(8) . 3_655 ?
O4 Co3 O9 95.01(8) 3_655 3_655 ?
O9 Co3 O9 180.00(9) . 3_655 ?
O10 Co4 O10 180.00(9) 3 . ?
O10 Co4 O8 89.50(9) 3 . ?
O10 Co4 O8 90.50(9) . . ?
O10 Co4 O8 90.50(9) 3 3 ?
O10 Co4 O8 89.50(9) . 3 ?
O8 Co4 O8 180.00(17) . 3 ?
O10 Co4 O11 92.07(8) 3 3 ?
O10 Co4 O11 87.93(8) . 3 ?
O8 Co4 O11 86.48(8) . 3 ?
O8 Co4 O11 93.52(8) 3 3 ?
O10 Co4 O11 87.93(8) 3 . ?
O10 Co4 O11 92.07(8) . . ?
O8 Co4 O11 93.52(8) . . ?
O8 Co4 O11 86.48(8) 3 . ?
O11 Co4 O11 180.0 3 . ?
C1 O1 Co1 132.31(19) . . ?
C1 O1 Co2 127.04(19) . 2_655 ?
Co1 O1 Co2 98.06(8) . 2_655 ?
C1 O2 Co2 127.5(2) . . ?
C2 O3 Co1 131.9(2) . . ?
C2 O3 Co2 127.4(2) . . ?
Co1 O3 Co2 99.75(9) . . ?
C2 O4 Co3 132.6(2) . . ?
C3 O5 Co2 127.12(19) . 2_655 ?
C3 O5 Co1 133.0(2) . . ?
Co2 O5 Co1 96.92(8) 2_655 . ?
C3 O6 Co3 131.9(2) . . ?
C4 O7 Co1 133.3(2) . . ?
C4 O7 Co2 126.3(2) . . ?
Co1 O7 Co2 97.78(9) . . ?
C4 O8 Co4 132.1(2) . . ?
C5 O9 Co1 124.5(2) . . ?
C5 O9 Co3 120.3(2) . . ?
Co1 O9 Co3 115.23(10) . . ?
C5 O10 Co4 139.0(2) . . ?
C6 O11 Co1 128.6(2) . . ?
C6 O11 Co4 118.3(2) . . ?
Co1 O11 Co4 113.07(9) . . ?
C6 O12 Co2 131.3(2) . 2_655 ?
O2 C1 O1 125.7(3) . . ?
O2 C1 H1 120.0(14) . . ?
O1 C1 H1 114.3(14) . . ?
O4 C2 O3 125.8(4) . . ?
O4 C2 H2 118(2) . . ?
O3 C2 H2 116(2) . . ?
O6 C3 O5 126.6(3) . . ?
O6 C3 H3 117.3(18) . . ?
O5 C3 H3 116.1(18) . . ?
O8 C4 O7 126.9(3) . . ?
O8 C4 H4 119(2) . . ?
O7 C4 H4 113(2) . . ?
O10 C5 O9 126.8(3) . . ?
O10 C5 H5 121(2) . . ?
O9 C5 H5 113(2) . . ?
O12 C6 O11 125.4(3) . . ?
O12 C6 H6 115.9(17) . . ?
O11 C6 H6 118.8(17) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O9 2.046(2) . ?
Co1 O11 2.064(2) . ?
Co1 O3 2.078(2) . ?
Co1 O1 2.0899(19) . ?
Co1 O7 2.112(2) . ?
Co1 O5 2.117(2) . ?
Co2 O12 2.041(2) 2_645 ?
Co2 O2 2.053(2) . ?
Co2 O3 2.087(2) . ?
Co2 O1 2.1033(19) 2_645 ?
Co2 O5 2.113(2) 2_645 ?
Co2 O7 2.115(2) . ?
Co3 O6 2.065(2) 3_655 ?
Co3 O6 2.065(2) . ?
Co3 O4 2.085(2) . ?
Co3 O4 2.085(2) 3_655 ?
Co3 O9 2.122(2) . ?
Co3 O9 2.122(2) 3_655 ?
Co4 O10 2.070(2) 3 ?
Co4 O10 2.070(2) . ?
Co4 O8 2.077(2) . ?
Co4 O8 2.077(2) 3 ?
Co4 O11 2.114(2) 3 ?
Co4 O11 2.114(2) . ?
O1 C1 1.276(4) . ?
O1 Co2 2.1033(19) 2_655 ?
O2 C1 1.251(4) . ?
O3 C2 1.260(4) . ?
O4 C2 1.240(4) . ?
O5 C3 1.265(4) . ?
O5 Co2 2.113(2) 2_655 ?
O6 C3 1.246(4) . ?
O7 C4 1.278(4) . ?
O8 C4 1.222(4) . ?
O9 C5 1.297(4) . ?
O10 C5 1.211(4) . ?
O11 C6 1.288(4) . ?
O12 C6 1.241(4) . ?
O12 Co2 2.041(2) 2_655 ?
C1 H1 1.06(3) . ?
C2 H2 0.91(4) . ?
C3 H3 0.99(3) . ?
C4 H4 1.02(3) . ?
C5 H5 0.91(3) . ?
C6 H6 1.01(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 O3 1.06(3) 2.68(3) 3.293(4) 116.3(17) 2_655
C1 H1 O6 1.06(3) 2.58(3) 3.409(4) 134.5(19) 4_566
C1 H1 O9 1.06(3) 2.69(3) 3.663(4) 152(2) 2_655
C2 H2 O12 0.91(4) 2.70(3) 3.217(4) 117(3) 2_645
C3 H3 O2 0.99(3) 2.55(3) 3.165(4) 120(2) 2_655
C4 H4 O5 1.02(3) 2.77(4) 3.432(4) 123(2) 2_645
C5 H5 O4 0.91(3) 2.51(3) 2.937(4) 109(2) 3_655
C5 H5 O6 0.91(3) 2.71(3) 3.178(4) 113(3) 3_655
C6 H6 O8 1.01(3) 2.66(3) 3.092(4) 106(2) 3
C6 H6 O10 1.01(3) 2.56(3) 2.971(4) 104(2) 3
