#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/98/2009849.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009849
loop_
_publ_author_name
'Ehlert, M.K.'
'Rettig, S.J.'
'Storr, A.'
'Thompson, R.C.'
'Trotter, J.'
_publ_section_title
μ₄-Oxo-hexakis(μ-3,5-dimethylpyrazolato-N,N')tetracobalt(II)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1023
_journal_page_last               1026
_journal_paper_doi               10.1107/S010827019301337X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C30 H42 Co4 N12 O'
_chemical_formula_weight         822.47
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                103.143(9)
_cell_angle_beta                 118.462(9)
_cell_angle_gamma                77.154(9)
_cell_formula_units_Z            2
_cell_length_a                   12.270(2)
_cell_length_b                   14.7850(10)
_cell_length_c                   11.970(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      54.0
_cell_measurement_theta_min      39.5
_cell_volume                     1842.5(5)
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7891
_diffrn_reflns_theta_max         77.5
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  '1.00 (relative)'
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue-purple
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       1.49E-6(7)
_refine_ls_extinction_method     'secondary, Zachariasen type (1963)'
_refine_ls_goodness_of_fit_obs   1.97
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     425
_refine_ls_number_reflns         4952
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fₒ²/σ²(Fₒ²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          4952
_reflns_number_total             7521
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            cd1047.cif
_cod_data_source_block           cd1047_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1842.4(4)
_cod_original_formula_sum        'C30 H42 Co4 N12 O1'
_cod_database_code               2009849
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co(1) .53196(5) .24038(4) .66342(5)
Co(2) .24761(5) .25656(4) .45631(5)
Co(3) .32039(5) .25714(4) .75194(5)
Co(4) .34998(5) .43101(3) .66234(5)
O(1) .3621(2) .2945(2) .6333(2)
N(1) .4901(3) .1564(2) .4959(3)
N(2) .3706(3) .1775(2) .3983(3)
N(3) .5817(3) .1833(2) .8197(3)
N(4) .4867(3) .1843(2) .8525(3)
N(5) .5972(3) .3587(2) .6836(3)
N(6) .5134(3) .4408(2) .6719(3)
N(7) .1955(3) .4555(2) .5021(3)
N(8) .1640(3) .3817(2) .4011(3)
N(9) .3297(3) .4543(2) .8222(3)
N(10) .2900(3) .3827(2) .8464(3)
N(11) .1449(3) .1896(2) .4940(3)
N(12) .1769(3) .1896(2) .6224(3)
C(1) .5515(4) .0871(3) .4448(4)
C(2) .4742(4) .0623(3) .3156(4)
C(3) .3628(4) .1207(3) .2904(4)
C(4) .6817(4) .0456(3) .5256(5)
C(5) .2478(5) .1267(3) .1668(4)
C(6) .6878(4) .1417(3) .9085(4)
C(7) .6632(4) .1158(3) .9970(4)
C(8) .5376(4) .1441(3) .9605(4)
C(9) .8100(4) .1329(4) .9044(5)
C(10) .4613(5) .1370(4) 1.0234(5)
C(11) .7015(4) .3797(3) .6896(4)
C(12) .6857(4) .4743(3) .6823(4)
C(13) .5677(4) .5099(3) .6711(4)
C(14) .8102(4) .3074(4) .7021(5)
C(15) .5013(4) .6073(3) .6583(4)
C(16) .1112(4) .5309(3) .4604(4)
C(17) .0266(4) .5077(3) .3349(4)
C(18) .0617(3) .4139(3) .3005(4)
C(19) .1173(4) .6217(3) .5476(5)
C(20) .0054(4) .3533(3) .1746(5)
C(21) .3314(3) .5291(3) .9113(4)
C(22) .2930(4) .5080(3) .9924(4)
C(23) .2668(4) .4169(3) .9485(4)
C(24) .3738(4) .6173(3) .9141(4)
C(25) .2161(4) .3596(3) .9967(5)
C(26) .0436(4) .1452(3) .4222(4)
C(27) .0081(4) .1163(3) .5006(5)
C(28) .0939(4) .1453(3) .6249(5)
C(29) -.0152(5) .1333(4) .2796(5)
C(30) .1023(5) .1300(4) .7477(6)
H(1) .4944 .0136 .2549
H(2) .6827 .0181 .5933
H(3) .7114 -.0031 .4720
H(4) .7365 .0947 .5646
H(5) .2312 .1891 .1423
H(6) .2592 .0791 .1001
H(7) .1769 .1160 .1765
H(8) .7229 .0839 1.0709
H(9) .8760 .1000 .9745
H(10) .8033 .0974 .8220
H(11) .8304 .1955 .9139
H(12) .4275 .2000 1.0501
H(13) .3921 .1014 .9627
H(14) .5137 .1048 1.0988
H(15) .7464 .5090 .6847
H(16) .8408 .2801 .7808
H(17) .7849 .2582 .6278
H(18) .8769 .3362 .7062
H(19) .4972 .6273 .5836
H(20) .4163 .6091 .6469
H(21) .5466 .6495 .7359
H(22) -.0443 .5492 .2805
H(23) .1472 .6664 .5228
H(23B) .2009 .6402 .5843
H(24) .1749 .6114 .6363
H(24B) .1002 .6144 .6169
H(25) .0338 .6469 .5409
H(25B) .0548 .6701 .4988
H(26) -.0689 .3889 .1144
H(26B) .0046 .3815 .1076
H(27) .0665 .3326 .1403
H(27B) .0549 .2911 .1796
H(28) -.0186 .2984 .1864
H(28B) -.0805 .3473 .1538
H(29) .2857 .5492 1.0659
H(30) .3951 .6099 .8431
H(30B) .4344 .6019 .8788
H(31) .4477 .6301 .9958
H(31B) .4135 .6479 1.0030
H(32) .3065 .6695 .9054
H(32B) .3017 .6589 .8625
H(33) .2054 .3960 1.0710
H(34) .1351 .3427 .9286
H(35) .2746 .3024 1.0221
H(36) -.0625 .0825 .4740
H(37) -.0411 .1950 .2508
H(38) .0453 .0965 .2496
H(39) -.0885 .1006 .2443
H(40) .0328 .0976 .7294
H(40B) .1014 .0634 .7449
H(41) .1818 .0917 .7939
H(41B) .1802 .1495 .8193
H(42) .0979 .1906 .8007
H(42B) .0309 .1670 .7598
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) Co(1) N(1) 97.90(10) yes
O(1) Co(1) N(3) 98.40(10) yes
O(1) Co(1) N(5) 98.10(10) yes
N(1) Co(1) N(3) 118.50(10) yes
N(1) Co(1) N(5) 116.70(10) yes
N(3) Co(1) N(5) 118.90(10) yes
O(1) Co(2) N(2) 98.80(10) yes
O(1) Co(2) N(8) 100.20(10) yes
O(1) Co(2) N(11) 96.60(10) yes
N(2) Co(2) N(8) 122.10(10) yes
N(2) Co(2) N(11) 117.20(10) yes
N(8) Co(2) N(11) 114.10(10) yes
O(1) Co(3) N(4) 98.00(10) yes
O(1) Co(3) N(10) 100.00(10) yes
O(1) Co(3) N(12) 97.70(10) yes
N(4) Co(3) N(10) 113.20(10) yes
N(4) Co(3) N(12) 120.00(10) yes
N(10) Co(3) N(12) 120.30(10) yes
O(1) Co(4) N(6) 98.00(10) yes
O(1) Co(4) N(7) 97.60(10) yes
O(1) Co(4) N(9) 98.10(10) yes
Co(1) O(1) Co(4) 109.40(10) yes
Co(2) O(1) Co(3) 118.80(10) yes
Co(2) O(1) Co(4) 108.10(10) yes
Co(3) O(1) Co(4) 108.10(10) yes
Co(1) N(1) N(2) 115.6(2) yes
Co(1) N(1) C(1) 136.6(3) no
N(2) N(1) C(1) 107.4(3) no
Co(2) N(2) N(1) 115.3(2) yes
Co(2) N(2) C(3) 135.1(3) no
N(1) N(2) C(3) 107.6(3) no
Co(1) N(3) N(4) 116.2(2) yes
Co(1) N(3) C(6) 137.0(3) no
N(4) N(3) C(6) 106.8(3) no
Co(3) N(4) N(3) 116.6(2) yes
Co(3) N(4) C(8) 134.8(3) no
N(3) N(4) C(8) 107.9(3) no
Co(1) N(5) N(6) 116.5(2) yes
Co(1) N(5) C(11) 135.3(3) no
N(6) N(5) C(11) 107.4(3) no
Co(4) N(6) N(5) 116.4(2) yes
Co(4) N(6) C(13) 135.6(3) no
N(6) Co(4) N(7) 118.40(10) yes
N(6) Co(4) N(9) 119.90(10) yes
N(7) Co(4) N(9) 116.20(10) yes
Co(1) O(1) Co(2) 109.30(10) yes
Co(1) O(1) Co(3) 110.10(10) yes
Co(2) N(8) C(18) 136.2(3) no
N(7) N(8) C(18) 107.8(3) no
Co(4) N(9) N(10) 116.8(2) yes
Co(4) N(9) C(21) 135.1(3) no
N(10) N(9) C(21) 107.6(3) no
Co(3) N(10) N(9) 113.3(2) yes
Co(3) N(10) C(23) 137.6(3) no
N(9) N(10) C(23) 107.2(3) no
Co(2) N(11) N(12) 117.5(2) yes
Co(2) N(11) C(26) 134.9(3) no
N(12) N(11) C(26) 107.6(3) no
Co(3) N(12) N(11) 116.3(2) yes
N(11) N(12) C(28) 107.4(3) no
N(1) C(1) C(2) 109.7(4) no
N(1) C(1) C(4) 121.0(4) no
C(2) C(1) C(4) 129.2(4) no
C(1) C(2) C(3) 105.4(3) no
N(2) C(3) C(2) 109.8(4) no
N(2) C(3) C(5) 121.4(4) no
C(2) C(3) C(5) 128.8(4) no
N(3) C(6) C(7) 110.0(4) no
N(5) N(6) C(13) 108.1(3) no
Co(4) N(7) N(8) 117.1(2) yes
Co(4) N(7) C(16) 135.3(3) no
N(8) N(7) C(16) 107.5(3) no
Co(2) N(8) N(7) 113.3(2) yes
N(4) C(8) C(10) 121.4(4) no
C(7) C(8) C(10) 129.2(4) no
N(5) C(11) C(12) 109.0(3) no
N(5) C(11) C(14) 121.5(4) no
C(12) C(11) C(14) 129.5(4) no
C(11) C(12) C(13) 106.2(3) no
N(6) C(13) C(12) 109.2(3) no
N(6) C(13) C(15) 121.4(3) no
C(12) C(13) C(15) 129.3(4) no
N(7) C(16) C(17) 109.5(3) no
N(7) C(16) C(19) 120.8(4) no
C(17) C(16) C(19) 129.7(4) no
N(8) C(18) C(17) 109.0(4) no
N(8) C(18) C(20) 121.7(3) no
C(17) C(18) C(20) 129.2(4) no
N(9) C(21) C(22) 109.7(3) no
N(9) C(21) C(24) 120.9(3) no
C(22) C(21) C(24) 129.4(3) no
C(21) C(22) C(23) 105.8(3) no
N(10) C(23) C(22) 109.8(3) no
N(10) C(23) C(22) 109.8(3) no
N(10) C(23) C(25) 121.3(4) no
N(3) C(6) C(9) 120.6(4) no
C(7) C(6) C(9) 129.4(4) no
C(6) C(7) C(8) 105.9(4) no
N(4) C(8) C(7) 109.4(4) no
C(26) C(27) C(28) 105.3(4) no
N(12) C(28) C(30) 121.9(4) no
C(22) C(23) C(25) 128.9(4) no
N(11) C(26) C(27) 109.9(4) no
N(11) C(26) C(29) 121.3(4) no
C(27) C(26) C(29) 128.8(4) no
N(12) C(28) C(27) 109.8(4) no
C(27) C(28) C(30) 128.3(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co(1) O(1) 1.946(2) yes
Co(1) N(1) 1.999(3) yes
Co(1) N(3) 1.996(3) yes
Co(1) N(5) 2.001(3) yes
Co(2) O(1) 1.936(2) yes
Co(2) N(2) 1.993(3) yes
Co(2) N(8) 1.995(3) yes
Co(2) N(11) 2.017(3) yes
Co(3) O(1) 1.939(2) yes
Co(3) N(4) 2.012(3) yes
Co(3) N(10) 2.001(3) yes
Co(3) N(12) 1.994(3) yes
Co(4) O(1) 1.953(2) yes
Co(4) N(6) 1.990(3) yes
Co(4) N(7) 1.987(3) yes
Co(4) N(9) 1.989(3) yes
N(1) N(2) 1.394(4) yes
N(1) C(1) 1.343(4) no
N(2) C(3) 1.345(5) no
N(3) N(4) 1.393(4) yes
N(3) C(6) 1.352(4) no
N(4) C(8) 1.352(5) no
N(5) N(6) 1.392(4) yes
N(5) C(11) 1.349(4) no
N(6) C(13) 1.340(4) no
N(7) N(8) 1.394(4) yes
C(22) C(23) 1.380(5) no
C(26) C(27) 1.381(6) no
C(27) C(28) 1.387(6) no
N(7) C(16) 1.364(4) no
N(8) C(18) 1.344(4) no
N(9) N(10) 1.394(4) yes
N(9) C(21) 1.347(4) no
N(10) C(23) 1.349(4) no
N(11) N(12) 1.393(4) yes
N(11) C(26) 1.343(5) no
N(12) C(28) 1.343(5) no
C(1) C(2) 1.388(6) no
C(1) C(4) 1.492(6) no
C(2) C(3) 1.380(5) no
C(3) C(5) 1.484(6) no
C(6) C(7) 1.378(5) no
C(6) C(9) 1.499(6) no
C(7) C(8) 1.376(5) no
C(8) C(10) 1.487(6) no
C(11) C(12) 1.385(5) no
C(11) C(14) 1.481(6) no
C(12) C(13) 1.379(5) no
C(13) C(15) 1.491(5) no
C(16) C(17) 1.375(6) no
C(16) C(19) 1.493(6) no
C(17) C(18) 1.387(5) no
C(18) C(20) 1.491(6) no
C(21) C(22) 1.379(5) no
C(21) C(24) 1.495(5) no
C(23) C(25) 1.495(5) no
C(26) C(29) 1.487(6) no
C(28) C(30) 1.490(6) no
