#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:05:59 +0100 (vie 25 de mar de 2016) $
#$Revision: 179740 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/36/7003680.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_7003680
loop_
_publ_author_name
'Padmanabhan, M.'
'Joseph, James C.'
'Thirumurugan, A.'
'Rao, C. N. R.'
_publ_section_title
;
 Maleate--fumarate conversion and other novel aspects of the reaction
 of a Co(ii) maleate with pyridine and bipyridine
;
_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              2809
_journal_page_last               2811
_journal_paper_doi               10.1039/b718623a
_journal_year                    2008
_chemical_formula_sum            'C4 H10 Co O8'
_chemical_formula_weight         245.05
_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                 99.590(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5251(2)
_cell_length_b                   14.4513(2)
_cell_length_c                   7.7358(2)
_cell_measurement_temperature    571(2)
_cell_volume                     829.49(3)
_computing_cell_refinement       'siemans XSCANS'
_computing_data_collection       'siemans XSCANS'
_computing_data_reduction        'siemans SHELXTL'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'siemans SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART-CCD'
_diffrn_measurement_method       'w scans'
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3369
_diffrn_reflns_theta_full        23.20
_diffrn_reflns_theta_max         23.20
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    2.084
_exptl_absorpt_correction_T_max  0.747000
_exptl_absorpt_correction_T_min  0.677005
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1179
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0246
_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)+(0.0434P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                1087
_reflns_number_total             1179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718623a.txt
_cod_data_source_block           compound3
_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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7003680
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
C1 C 0.0610(3) 0.37935(15) -0.0504(3) 0.0190(5) Uani 1 1 d . . .
C2 C -0.0329(3) 0.40346(16) -0.2314(3) 0.0198(5) Uani 1 1 d D . .
C3 C -0.1762(3) 0.36026(15) -0.3158(3) 0.0218(6) Uani 1 1 d D . .
C4 C 0.7310(3) 0.39051(16) 0.5072(3) 0.0179(5) Uani 1 1 d . . .
O1 O 0.4764(2) 0.50135(12) 0.2159(2) 0.0283(4) Uani 1 1 d D . .
O2 O 0.3588(2) 0.21761(11) 0.1895(2) 0.0252(4) Uani 1 1 d D . .
O3 O 0.6090(2) 0.34291(11) 0.0320(2) 0.0209(4) Uani 1 1 d D . .
O4 O 0.2192(2) 0.37298(11) 0.3640(2) 0.0220(4) Uani 1 1 d D . .
O5 O 0.2333(2) 0.37601(11) -0.0325(2) 0.0230(4) Uani 1 1 d . . .
O6 O -0.0271(2) 0.36627(12) 0.0698(2) 0.0305(5) Uani 1 1 d . . .
O7 O 0.6145(2) 0.33484(11) 0.4237(2) 0.0223(4) Uani 1 1 d . . .
O8 O 0.7679(2) 0.46799(11) 0.4496(2) 0.0274(4) Uani 1 1 d . . .
Co1 Co 0.41930(4) 0.360206(18) 0.20001(4) 0.01574(17) Uani 1 1 d . . .
H1A H 0.5823(19) 0.506(2) 0.271(3) 0.040(9) Uiso 1 1 d D . .
H1B H 0.457(5) 0.5409(18) 0.136(3) 0.055(10) Uiso 1 1 d D . .
H2A H 0.309(4) 0.1924(19) 0.097(2) 0.048(9) Uiso 1 1 d D . .
H2B H 0.315(4) 0.1897(17) 0.267(3) 0.038(8) Uiso 1 1 d D . .
H3A H 0.7201(16) 0.3537(16) 0.061(4) 0.025(8) Uiso 1 1 d D . .
H3B H 0.609(4) 0.2877(10) -0.002(4) 0.052(10) Uiso 1 1 d D . .
H4A H 0.123(3) 0.3640(17) 0.294(3) 0.034(9) Uiso 1 1 d D . .
H4B H 0.222(4) 0.4250(11) 0.413(3) 0.037(8) Uiso 1 1 d D . .
H21 H 0.025(3) 0.4487(13) -0.288(3) 0.026(7) Uiso 1 1 d D . .
H31 H -0.230(3) 0.3077(11) -0.271(3) 0.026(6) Uiso 1 1 d D . .
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
C1 0.0160(13) 0.0207(11) 0.0183(13) -0.0029(9) -0.0032(10) -0.0005(10)
C2 0.0144(12) 0.0261(13) 0.0178(12) 0.0026(10) -0.0007(10) 0.0004(10)
C3 0.0206(14) 0.0258(14) 0.0176(13) 0.0024(9) -0.0004(11) -0.0024(10)
C4 0.0142(12) 0.0245(12) 0.0138(11) -0.0020(10) -0.0009(9) 0.0002(10)
O1 0.0256(11) 0.0232(9) 0.0319(10) 0.0051(8) -0.0068(8) -0.0012(8)
O2 0.0339(10) 0.0241(9) 0.0170(9) -0.0020(7) 0.0025(8) -0.0076(8)
O3 0.0126(9) 0.0266(9) 0.0227(9) -0.0043(7) 0.0002(7) -0.0001(7)
O4 0.0200(10) 0.0261(10) 0.0181(10) -0.0029(7) -0.0018(8) 0.0000(7)
O5 0.0134(9) 0.0381(10) 0.0157(8) 0.0021(7) -0.0027(7) 0.0009(7)
O6 0.0156(9) 0.0566(13) 0.0184(10) 0.0029(7) 0.0002(8) -0.0044(8)
O7 0.0240(9) 0.0216(8) 0.0176(9) 0.0017(7) -0.0071(7) -0.0038(7)
O8 0.0287(10) 0.0280(10) 0.0215(9) 0.0053(7) -0.0075(7) -0.0094(8)
Co1 0.0137(2) 0.0194(2) 0.0126(2) 0.00083(11) -0.00231(15) -0.00113(11)
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
O6 C1 O5 124.7(2) . . ?
O6 C1 C2 120.4(2) . . ?
O5 C1 C2 114.8(2) . . ?
C3 C2 C1 124.8(2) . . ?
C2 C3 C4 122.2(2) . 1_454 ?
O8 C4 O7 123.7(2) . . ?
O8 C4 C3 119.3(2) . 1_656 ?
O7 C4 C3 117.0(2) . 1_656 ?
C1 O5 Co1 127.94(15) . . ?
C4 O7 Co1 128.98(15) . . ?
O1 Co1 O5 92.60(6) . . ?
O1 Co1 O3 89.90(7) . . ?
O5 Co1 O3 84.71(7) . . ?
O1 Co1 O7 90.76(6) . . ?
O5 Co1 O7 175.28(6) . . ?
O3 Co1 O7 92.00(6) . . ?
O1 Co1 O2 178.62(7) . . ?
O5 Co1 O2 87.96(6) . . ?
O3 Co1 O2 91.40(7) . . ?
O7 Co1 O2 88.75(6) . . ?
O1 Co1 O4 92.25(7) . . ?
O5 Co1 O4 93.68(7) . . ?
O3 Co1 O4 177.37(6) . . ?
O7 Co1 O4 89.49(7) . . ?
O2 Co1 O4 86.46(6) . . ?
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
C1 O6 1.243(3) . ?
C1 O5 1.282(3) . ?
C1 C2 1.500(3) . ?
C2 C3 1.321(3) . ?
C3 C4 1.495(3) 1_454 ?
C4 O8 1.253(3) . ?
C4 O7 1.283(3) . ?
C4 C3 1.495(3) 1_656 ?
O1 Co1 2.0839(18) . ?
O2 Co1 2.1090(16) . ?
O3 Co1 2.0999(17) . ?
O4 Co1 2.1326(18) . ?
O5 Co1 2.0995(16) . ?
O7 Co1 2.1072(15) . ?
