#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:39:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180090 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/36/7053665.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_7053665
loop_
_publ_author_name
'Déniz, Mariadel'
'Pasán, Jorge'
'Fabelo, Oscar'
'Cañadillas-Delgado, Laura'
'Lloret, Francesc'
'Julve, Miguel'
'Ruiz-Pérez, Catalina'
_publ_section_title
;
 Metal-organic coordination frameworks based on mixed methylmalonate and
 4,4′-bipiridine ligands: synthesis, crystal structure and magnetic
 properties
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2515
_journal_paper_doi               10.1039/c0nj00436g
_journal_volume                  34
_journal_year                    2010
_chemical_formula_sum            'C9 H10 Co N O5'
_chemical_formula_weight         271.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 88.296(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3177(4)
_cell_length_b                   19.8049(9)
_cell_length_c                   7.2184(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1045.67(9)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10116
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.00
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.646
_exptl_absorpt_correction_T_max  0.6935
_exptl_absorpt_correction_T_min  0.5590
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0208P)²+0.8601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                2223
_reflns_number_total             2393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00436g.txt
_cod_data_source_block           compound4
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7053665
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 -0.44488(3) 0.212754(11) 0.96872(3) 0.01897(8) Uani 1 1 d . . .
O1W O -0.44211(19) 0.29106(7) 0.76506(19) 0.0275(3) Uani 1 1 d . . .
O4 O -0.24980(16) 0.26251(6) 1.12424(17) 0.0257(3) Uani 1 1 d . . .
O2 O -0.63567(16) 0.26514(7) 1.12898(18) 0.0279(3) Uani 1 1 d . . .
N1 N -0.4647(2) 0.13176(8) 1.1684(2) 0.0266(3) Uani 1 1 d . . .
O1 O -0.72861(17) 0.33991(6) 1.33927(17) 0.0271(3) Uani 1 1 d . . .
O3 O -0.15951(17) 0.33579(6) 1.33398(17) 0.0279(3) Uani 1 1 d . . .
C7 C -0.4934(3) 0.02767(9) 1.4312(2) 0.0281(4) Uani 1 1 d . . .
C3 C -0.2700(2) 0.31582(8) 1.2180(2) 0.0206(3) Uani 1 1 d . . .
C1 C -0.6139(2) 0.31829(8) 1.2225(2) 0.0209(3) Uani 1 1 d . . .
C2 C -0.4395(2) 0.35959(9) 1.1852(3) 0.0267(4) Uani 1 1 d . . .
C4 C -0.4380(3) 0.42599(11) 1.2878(4) 0.0481(6) Uani 1 1 d . . .
C8B C -0.4262(5) 0.08904(14) 1.4735(4) 0.0454(9) Uani 0.811(5) 1 d P A 1
H8B H -0.3881 0.0976 1.5930 0.054 Uiso 0.811(5) 1 calc PR A 1
C9B C -0.4136(5) 0.13918(14) 1.3416(4) 0.0448(8) Uani 0.811(5) 1 d P A 1
H9B H -0.3664 0.1807 1.3763 0.054 Uiso 0.811(5) 1 calc PR A 1
C6B C -0.5555(6) 0.01969(16) 1.2530(5) 0.0664(13) Uani 0.811(5) 1 d P A 1
H6B H -0.6081 -0.0208 1.2172 0.080 Uiso 0.811(5) 1 calc PR A 1
C5B C -0.5385(6) 0.07257(16) 1.1295(5) 0.0632(13) Uani 0.811(5) 1 d P A 1
H5B H -0.5817 0.0663 1.0108 0.076 Uiso 0.811(5) 1 calc PR A 1
C8A C -0.3297(15) 0.0668(5) 1.4070(15) 0.030(2) Uiso 0.189(5) 1 d P A 2
H8A H -0.2308 0.0595 1.4825 0.036 Uiso 0.189(5) 1 calc PR A 2
C9A C -0.3208(15) 0.1156(5) 1.2700(15) 0.032(2) Uiso 0.189(5) 1 d P A 2
H9A H -0.2107 0.1381 1.2474 0.038 Uiso 0.189(5) 1 calc PR A 2
C6A C -0.6309(14) 0.0472(6) 1.3283(15) 0.029(2) Uiso 0.189(5) 1 d P A 2
H6A H -0.7439 0.0261 1.3442 0.035 Uiso 0.189(5) 1 calc PR A 2
C5A C -0.6108(14) 0.0978(6) 1.1983(15) 0.026(2) Uiso 0.189(5) 1 d P A 2
H5A H -0.7111 0.1080 1.1273 0.032 Uiso 0.189(5) 1 calc PR A 2
H2 H -0.437(3) 0.3725(12) 1.051(3) 0.042(6) Uiso 1 1 d . . .
H1WB H -0.521(5) 0.2791(14) 0.701(4) 0.063(9) Uiso 1 1 d . . .
H1WA H -0.339(5) 0.2809(14) 0.706(4) 0.063(9) Uiso 1 1 d . . .
H4B H -0.321(4) 0.4510(15) 1.263(4) 0.072(9) Uiso 1 1 d . . .
H4A H -0.442(4) 0.4176(15) 1.432(4) 0.066(9) Uiso 1 1 d . . .
H4C H -0.552(5) 0.4531(18) 1.252(5) 0.095(11) 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
O2 Co1 O4 85.61(5) . .
O2 Co1 O1 171.91(5) . 4_665
O4 Co1 O1 87.44(5) . 4_665
O2 Co1 O3 89.25(5) . 4_565
O4 Co1 O3 174.40(5) . 4_565
O1 Co1 O3 97.52(5) 4_665 4_565
O2 Co1 O1W 90.76(5) . .
O4 Co1 O1W 91.99(5) . .
O1 Co1 O1W 93.61(5) 4_665 .
O3 Co1 O1W 90.32(5) 4_565 .
O2 Co1 N1 88.19(6) . .
O4 Co1 N1 91.43(5) . .
O1 Co1 N1 87.86(5) 4_665 .
O3 Co1 N1 86.16(5) 4_565 .
O1W Co1 N1 176.34(6) . .
C3 O4 Co1 127.78(11) . .
C1 O2 Co1 128.59(11) . .
C5A N1 C9B 99.0(5) . .
C5A N1 C5B 39.2(5) . .
C9B N1 C5B 115.3(2) . .
C5A N1 C9A 116.7(7) . .
C9B N1 C9A 42.4(5) . .
C5B N1 C9A 103.7(5) . .
C5A N1 Co1 122.9(5) . .
C9B N1 Co1 122.22(14) . .
C5B N1 Co1 122.38(15) . .
C9A N1 Co1 120.3(5) . .
C1 O1 Co1 127.99(11) . 4_566
C3 O3 Co1 132.37(11) . 4_666
C6A C7 C8B 98.7(5) . .
C6A C7 C6B 40.4(5) . .
C8B C7 C6B 116.4(2) . .
C6A C7 C8A 114.8(6) . .
C8B C7 C8A 39.8(4) . .
C6B C7 C8A 104.2(5) . .
C6A C7 C7 123.8(5) . 3_458
C8B C7 C7 122.1(2) . 3_458
C6B C7 C7 121.4(2) . 3_458
C8A C7 C7 121.3(5) . 3_458
O3 C3 O4 123.98(15) . .
O3 C3 C2 117.84(15) . .
O4 C3 C2 118.17(14) . .
O1 C1 O2 123.63(15) . .
O1 C1 C2 118.38(15) . .
O2 C1 C2 117.96(15) . .
C4 C2 C1 113.40(17) . .
C4 C2 C3 113.48(16) . .
C1 C2 C3 110.08(14) . .
C7 C8B C9B 120.7(2) . .
N1 C9B C8B 123.9(2) . .
C5B C6B C7 119.2(2) . .
N1 C5B C6B 124.4(3) . .
C9A C8A C7 119.1(9) . .
N1 C9A C8A 122.5(9) . .
C7 C6A C5A 121.7(9) . .
N1 C5A C6A 124.8(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.0659(12) .
Co1 O4 2.0891(12) .
Co1 O1 2.0923(12) 4_665
Co1 O3 2.1043(12) 4_565
Co1 O1W 2.1366(13) .
Co1 N1 2.1585(14) .
O4 C3 1.260(2) .
O2 C1 1.263(2) .
N1 C5A 1.276(10) .
N1 C9B 1.324(3) .
N1 C5B 1.324(3) .
N1 C9A 1.339(11) .
O1 C1 1.248(2) .
O1 Co1 2.0923(12) 4_566
O3 C3 1.246(2) .
O3 Co1 2.1043(12) 4_666
C7 C6A 1.326(11) .
C7 C8B 1.349(3) .
C7 C6B 1.386(3) .
C7 C8A 1.433(11) .
C7 C7 1.481(3) 3_458
C3 C2 1.537(2) .
C1 C2 1.533(2) .
C2 C4 1.509(3) .
C8B C9B 1.377(3) .
C6B C5B 1.379(4) .
C8A C9A 1.383(14) .
C6A C5A 1.378(14) .
