#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/55/7015522.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_7015522
loop_
_publ_author_name
'Duan, Zhiming'
'Wang, Zheming'
'Gao, Song'
_publ_section_title
;
 Irreversible transformation of chiral to achiral polymorph of
 K[Co(HCOO)3]: synthesis, structures, and magnetic properties.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4465
_journal_page_last               4473
_journal_paper_doi               10.1039/c0dt01701a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C3 H3 Co K O6'
_chemical_formula_weight         233.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           182
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c 2c'
_symmetry_space_group_name_H-M   'P 63 2 2'
_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                   6.9930(13)
_cell_length_b                   6.9930(13)
_cell_length_c                   8.4439(15)
_cell_measurement_reflns_used    2886
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.3617
_cell_volume                     357.60(11)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_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(2)
_diffrn_detector_area_resol_mean 15
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rigaku Mercury CCD (AFC7)'
_diffrn_measurement_method       CCD
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5906
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.36
_diffrn_source_current           100.0000
_diffrn_source_power             '5.4 kW'
_diffrn_source_voltage           50.0000
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    2.959
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal bipyramid'
_exptl_crystal_F_000             230
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(4)
_refine_ls_extinction_coef       0.027(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0189
_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)+(0.0269P)²+0.0264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0465
_reflns_number_gt                248
_reflns_number_total             275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01701a.txt
_cod_data_source_block           1-at-180K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constr.' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'P 6(3)22'
_cod_database_code               7015522
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.6667 0.3333 0.2500 0.0120(2) Uani 1 6 d S . .
K1 K 0.0000 0.0000 0.2500 0.0202(3) Uani 1 6 d S . .
O1 O 0.4045(2) 0.1009(2) 0.10966(14) 0.0195(3) Uani 1 1 d . . .
C1 C 0.4346(4) 0.0000 0.0000 0.0256(7) Uani 1 2 d S . .
H1 H 0.5704 0.0000 0.0000 0.031 Uiso 1 2 calc SR . .
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 0.0138(2) 0.0138(2) 0.0083(3) 0.000 0.000 0.00690(11)
K1 0.0184(3) 0.0184(3) 0.0238(5) 0.000 0.000 0.00918(16)
O1 0.0190(6) 0.0217(6) 0.0167(5) -0.0068(6) -0.0014(5) 0.0093(5)
C1 0.0198(10) 0.0329(18) 0.0285(13) -0.0154(12) -0.0077(6) 0.0164(9)
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'
K K 0.2009 0.2494 '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
O1 Co1 O1 96.02(6) 11_655 . ?
O1 Co1 O1 91.38(5) 11_655 10_665 ?
O1 Co1 O1 170.19(6) . 10_665 ?
O1 Co1 O1 82.03(6) 11_655 2_655 ?
O1 Co1 O1 91.38(5) . 2_655 ?
O1 Co1 O1 96.02(6) 10_665 2_655 ?
O1 Co1 O1 91.38(5) 11_655 12 ?
O1 Co1 O1 82.03(6) . 12 ?
O1 Co1 O1 91.38(5) 10_665 12 ?
O1 Co1 O1 170.19(6) 2_655 12 ?
O1 Co1 O1 170.19(6) 11_655 3_665 ?
O1 Co1 O1 91.38(5) . 3_665 ?
O1 Co1 O1 82.03(6) 10_665 3_665 ?
O1 Co1 O1 91.38(5) 2_655 3_665 ?
O1 Co1 O1 96.02(6) 12 3_665 ?
O1 K1 O1 154.90(5) 12 3 ?
O1 K1 O1 58.81(5) 12 . ?
O1 K1 O1 103.51(3) 3 . ?
O1 K1 O1 98.34(5) 12 2 ?
O1 K1 O1 103.51(3) 3 2 ?
O1 K1 O1 103.51(3) . 2 ?
O1 K1 O1 103.51(3) 12 10 ?
O1 K1 O1 58.81(5) 3 10 ?
O1 K1 O1 98.34(5) . 10 ?
O1 K1 O1 154.90(5) 2 10 ?
O1 K1 O1 103.51(3) 12 11 ?
O1 K1 O1 98.34(5) 3 11 ?
O1 K1 O1 154.90(5) . 11 ?
O1 K1 O1 58.81(5) 2 11 ?
O1 K1 O1 103.51(3) 10 11 ?
O1 K1 K1 65.08(2) 12 4 ?
O1 K1 K1 114.92(2) 3 4 ?
O1 K1 K1 114.92(2) . 4 ?
O1 K1 K1 114.92(2) 2 4 ?
O1 K1 K1 65.08(2) 10 4 ?
O1 K1 K1 65.08(2) 11 4 ?
O1 K1 K1 114.92(2) 12 4_554 ?
O1 K1 K1 65.08(2) 3 4_554 ?
O1 K1 K1 65.08(2) . 4_554 ?
O1 K1 K1 65.08(2) 2 4_554 ?
O1 K1 K1 114.92(2) 10 4_554 ?
O1 K1 K1 114.92(2) 11 4_554 ?
K1 K1 K1 180.0 4 4_554 ?
C1 O1 Co1 121.90(13) . . ?
C1 O1 K1 127.25(12) . . ?
Co1 O1 K1 109.58(5) . . ?
O1 C1 O1 126.2(3) 8 . ?
O1 C1 H1 116.9 8 . ?
O1 C1 H1 116.9 . . ?
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 O1 2.1040(13) 11_655 ?
Co1 O1 2.1040(13) . ?
Co1 O1 2.1040(13) 10_665 ?
Co1 O1 2.1040(13) 2_655 ?
Co1 O1 2.1040(13) 12 ?
Co1 O1 2.1040(13) 3_665 ?
K1 O1 2.8122(13) 12 ?
K1 O1 2.8122(13) 3 ?
K1 O1 2.8122(13) . ?
K1 O1 2.8122(13) 2 ?
K1 O1 2.8122(13) 10 ?
K1 O1 2.8122(13) 11 ?
K1 K1 4.2219(7) 4 ?
K1 K1 4.2219(7) 4_554 ?
O1 C1 1.2441(17) . ?
C1 O1 1.2441(17) 8 ?
C1 H1 0.9500 . ?
