#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010390.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_2010390
loop_
_publ_author_name
'Brammer, L.'
'Zhao, D.'
_publ_section_title
;
 Low-Temperature Structures of [py₂H]⁺[Co(CO)₄]^{-^} (py =
 Pyridine) and [(tmen)H]⁺[Co(CO)₄]^{-^} (tmen =
 N,N,N',N'-Tetramethylethylenediamine)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              45
_journal_page_last               48
_journal_paper_doi               10.1107/S0108270194005858
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C14 H11 Co1 N2 O4'
_chemical_formula_sum            'C14 H11 Co N2 O4'
_chemical_formula_weight         330.2
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 93.22(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.079(3)
_cell_length_b                   14.290(4)
_cell_length_c                   14.828(5)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    128(5)
_cell_measurement_theta_max      17.26
_cell_measurement_theta_min      12.68
_cell_volume                     1497.6(9)
_diffrn_measurement_device       'Siemens R3mIV'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3247
_diffrn_reflns_theta_max         30.0
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.161
_exptl_absorpt_correction_T_max  0.524
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_type   'empirical, \y-scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       plate-like
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.42
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2236
_refine_ls_R_factor_obs          0.0417
_refine_ls_shift/esd_max         0.018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0003F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0440
_reflns_number_observed          2236
_reflns_number_total             2890
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            mu1106.cif
_cod_data_source_block           mu1106_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0003F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0003F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1497.7(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H11 Co1 N2 O4'
_cod_database_code               2010390
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Co .12480(10) .24400(10) .20340(10) .0220(10)
C(1) .0927(5) .1838(2) .3062(2) .0300(10)
C(2) .3656(5) .2536(2) .1856(2) .0270(10)
C(3) .0228(5) .3561(2) .2176(2) .0270(10)
C(4) .0119(5) .1862(2) .1101(2) .0290(10)
O(1) .0741(4) .1486(2) .3745(2) .0420(10)
O(3) -.0420(4) .4284(2) .2279(2) .0360(10)
O(2) .5267(4) .2607(2) .1731(2) .0440(10)
O(4) -.0601(4) .1498(2) .0477(2) .0440(10)
N(1) .4796(4) .6676(2) .5884(2) .0260(10)
C(11) .3595(5) .6072(2) .6228(2) .0280(10)
C(12) .4088(6) .5149(2) .6396(2) .0310(10)
C(13) .5881(6) .4854(2) .6197(2) .0310(10)
C(14) .7126(5) .5482(2) .5843(2) .0290(10)
C(15) .6531(5) .6393(2) .5693(2) .0280(10)
N(2) .3778(4) .8440(2) .5681(2) .0250(10)
C(21) .2878(4) .8744(2) .4922(2) .0260(10)
C(22) .2323(4) .9659(2) .4820(2) .0240(10)
C(23) .2674(4) 1.0272(2) .5532(2) .0240(10)
C(24) .3604(5) .9951(2) .6318(2) .0270(10)
C(25) .4135(5) .9028(2) .6372(2) .0280(10)
H(11) .225(5) .631(2) .640(2) .029(9)
H(12) .328(5) .473(3) .665(2) .041(11)
H(13) .629(5) .421(2) .630(2) .040(10)
H(14) .837(5) .533(2) .569(2) .039(11)
H(15) .733(5) .691(3) .543(2) .042(11)
H(1) .408(7) .756(3) .578(3) .075(15)
H(21) .263(4) .8346(19) .4475(19) .016(7)
H(22) .172(5) .984(2) .429(2) .035(10)
H(23) .224(5) 1.089(2) .548(2) .028(9)
H(24) .384(5) 1.035(2) .677(2) .029(9)
H(25) .476(5) .878(2) .689(2) .028(9)
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
C(1) Co C(2) 110.00(10) yes
C(2) Co C(3) 110.80(10) yes
C(2) Co C(4) 108.7(2) yes
Co C(1) O(1) 177.0(3) yes
Co C(3) O(3) 179.1(3) yes
C(11) N(1) C(15) 119.9(3) yes
C(15) N(1) H(1) 126.(2) no
N(1) C(11) H(11) 119.2(18) no
C(11) C(12) C(13) 118.5(3) yes
C(13) C(12) H(12) 119.(2) no
C(12) C(13) H(13) 122.(2) no
C(13) C(14) C(15) 118.6(3) yes
C(15) C(14) H(14) 117.(2) no
N(1) C(15) H(15) 114.(2) no
N(1) H(1) N(2) 168.(4) no
H(1) N(2) C(25) 120.3(19) no
N(2) C(21) C(22) 121.5(3) yes
C(22) C(21) H(21) 119.2(18) no
C(21) C(22) H(22) 119.(2) no
C(22) C(23) C(24) 119.3(3) yes
C(24) C(23) H(23) 121.4(19) no
C(23) C(24) H(24) 119.(2) no
N(2) C(25) C(24) 121.3(3) yes
C(24) C(25) H(25) 121.6(19) no
C(1) Co C(3) 105.20(10) yes
C(1) Co C(4) 111.80(10) yes
C(3) Co C(4) 110.30(10) yes
Co C(2) O(2) 179.3(3) yes
Co C(4) O(4) 178.4(3) yes
C(11) N(1) H(1) 114.(2) no
N(1) C(11) C(12) 121.7(3) yes
C(12) C(11) H(11) 119.0(18) no
C(11) C(12) H(12) 123.(2) no
C(12) C(13) C(14) 119.6(3) yes
C(14) C(13) H(13) 119.(2) no
C(13) C(14) H(14) 124.(2) no
N(1) C(15) C(14) 121.6(3) yes
C(14) C(15) H(15) 125.(2) no
H(1) N(2) C(21) 119.(2) no
C(21) N(2) C(25) 120.1(3) yes
N(2) C(21) H(21) 119.2(18) no
C(21) C(22) C(23) 118.8(3) yes
C(23) C(22) H(22) 122.(2) no
C(22) C(23) H(23) 119.3(19) no
C(23) C(24) C(25) 118.9(3) yes
C(25) C(24) H(24) 122.(2) no
N(2) C(25) H(25) 117.1(19) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co C(1) . . 1.776(3) yes
Co C(3) . . 1.775(3) yes
C(1) O(1) . . 1.146(4) yes
C(3) O(3) . . 1.144(4) yes
N(1) C(11) . . 1.333(4) yes
N(1) H(1) . . 1.37(4) no
C(11) H(11) . . 1.06(3) no
C(12) H(12) . . 0.93(4) no
C(13) H(13) . . 0.97(3) no
C(14) H(14) . . 0.95(4) no
H(1) N(2) . . 1.28(4) no
N(2) C(25) . . 1.338(4) yes
C(21) H(21) . . 0.88(3) no
C(22) H(22) . . 0.91(3) no
C(23) H(23) . . 0.94(3) no
C(24) H(24) . . 0.89(3) no
Co C(2) . . 1.745(4) yes
Co C(4) . . 1.764(3) yes
C(2) O(2) . . 1.170(5) yes
C(4) O(4) . . 1.155(4) yes
N(1) C(15) . . 1.338(5) yes
C(11) C(12) . . 1.383(5) yes
C(12) C(13) . . 1.385(6) yes
C(13) C(14) . . 1.382(5) yes
C(14) C(15) . . 1.383(4) yes
C(15) H(15) . . 1.02(4) no
N(2) C(21) . . 1.335(4) yes
C(21) C(22) . . 1.371(4) yes
C(22) C(23) . . 1.384(4) yes
C(23) C(24) . . 1.383(4) yes
C(24) C(25) . . 1.373(4) yes
C(25) H(25) . . 0.93(3) no
