#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:39:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180090 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/36/7053671.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_7053671
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                 91.704(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2184(4)
_cell_length_b                   19.8049(9)
_cell_length_c                   7.3177(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       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_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         0.524
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2393
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0225
_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)+(0.0200P)²+0.7599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0568
_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               7053671
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 0.46873(3) 0.212753(10) 0.44488(3) 0.01896(7) Uani 1 1 d . . .
N1 N 0.6684(2) 0.13176(7) 0.4647(2) 0.0265(3) Uani 1 1 d . . .
O2 O 0.62902(17) 0.26513(6) 0.63569(16) 0.0279(3) Uani 1 1 d . . .
O4 O 0.62420(16) 0.26252(6) 0.24984(15) 0.0257(2) Uani 1 1 d . . .
O1W O 0.26495(17) 0.29104(6) 0.44225(17) 0.0273(3) Uani 1 1 d D . .
O1 O 0.83927(16) 0.33991(6) 0.72862(16) 0.0270(3) Uani 1 1 d . . .
O3 O 0.83400(17) 0.33578(6) 0.15950(16) 0.0279(3) Uani 1 1 d . . .
C1 C 0.7224(2) 0.31829(8) 0.6139(2) 0.0209(3) Uani 1 1 d . A .
C2 C 0.6853(3) 0.35961(8) 0.4394(2) 0.0266(3) Uani 1 1 d . . .
H2 H 0.5529 0.3707 0.4367 0.032 Uiso 1 1 calc R A .
C3 C 0.7180(2) 0.31581(8) 0.2700(2) 0.0206(3) Uani 1 1 d . A .
C4 C 0.7877(4) 0.42592(10) 0.4378(3) 0.0483(6) Uani 1 1 d . A .
H4A H 0.7577 0.4496 0.3263 0.072 Uiso 1 1 calc R . .
H4B H 0.9187 0.4177 0.4460 0.072 Uiso 1 1 calc R . .
H4C H 0.7519 0.4528 0.5401 0.072 Uiso 1 1 calc R . .
C7 C 0.9312(2) 0.02770(9) 0.4934(2) 0.0280(4) Uani 1 1 d . . .
C5A C 0.8430(4) 0.14009(18) 0.4182(7) 0.0375(10) Uani 0.727(10) 1 d P A 1
H5A H 0.8784 0.1821 0.3743 0.045 Uiso 0.727(10) 1 calc PR A 1
C6A C 0.9749(4) 0.08987(18) 0.4314(7) 0.0382(10) Uani 0.727(10) 1 d P A 1
H6A H 1.0955 0.0988 0.3972 0.046 Uiso 0.727(10) 1 calc PR A 1
C8A C 0.7486(7) 0.0185(2) 0.5499(10) 0.0599(15) Uani 0.727(10) 1 d P A 1
H8A H 0.7113 -0.0226 0.5981 0.072 Uiso 0.727(10) 1 calc PR A 1
C9A C 0.6257(6) 0.0715(2) 0.5326(10) 0.0557(15) Uani 0.727(10) 1 d P A 1
H9A H 0.5053 0.0648 0.5708 0.067 Uiso 0.727(10) 1 calc PR A 1
C5B C 0.784(2) 0.1188(6) 0.331(2) 0.059(5) Uani 0.273(10) 1 d P A 2
H5B H 0.7717 0.1442 0.2243 0.071 Uiso 0.273(10) 1 calc PR A 2
C6B C 0.920(2) 0.0701(6) 0.3400(19) 0.056(4) Uani 0.273(10) 1 d P A 2
H6B H 1.0024 0.0653 0.2459 0.068 Uiso 0.273(10) 1 calc PR A 2
C8B C 0.8171(18) 0.0423(7) 0.6228(15) 0.051(4) Uani 0.273(10) 1 d P A 2
H8B H 0.8224 0.0173 0.7304 0.062 Uiso 0.273(10) 1 calc PR A 2
C9B C 0.6892(17) 0.0936(7) 0.6049(14) 0.044(3) Uani 0.273(10) 1 d P A 2
H9B H 0.6117 0.1010 0.7022 0.052 Uiso 0.273(10) 1 calc PR A 2
H1WA H 0.195(4) 0.2782(13) 0.530(3) 0.067(9) Uiso 1 1 d D . .
H1WB H 0.206(4) 0.2804(13) 0.339(3) 0.061(8) Uiso 1 1 d 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'
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'
N N 0.0061 0.0033 '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
O1 Co1 O4 87.44(5) 4_565 .
O1 Co1 O2 171.91(5) 4_565 .
O4 Co1 O2 85.61(5) . .
O1 Co1 O3 97.52(5) 4_565 4_566
O4 Co1 O3 174.39(5) . 4_566
O2 Co1 O3 89.25(5) . 4_566
O1 Co1 O1W 93.62(5) 4_565 .
O4 Co1 O1W 92.01(5) . .
O2 Co1 O1W 90.76(5) . .
O3 Co1 O1W 90.28(5) 4_566 .
O1 Co1 N1 87.86(5) 4_565 .
O4 Co1 N1 91.46(5) . .
O2 Co1 N1 88.18(5) . .
O3 Co1 N1 86.15(5) 4_566 .
O1W Co1 N1 176.29(5) . .
C9B N1 C5A 100.9(5) . .
C9B N1 C5B 114.5(6) . .
C5A N1 C5B 38.2(8) . .
C9B N1 C9A 36.3(6) . .
C5A N1 C9A 116.1(2) . .
C5B N1 C9A 105.0(5) . .
C9B N1 Co1 123.7(4) . .
C5A N1 Co1 121.89(16) . .
C5B N1 Co1 121.7(4) . .
C9A N1 Co1 121.96(18) . .
C1 O2 Co1 128.57(10) . .
C3 O4 Co1 127.80(10) . .
C1 O1 Co1 127.98(11) . 4_666
C3 O3 Co1 132.38(11) . 4_665
O1 C1 O2 123.62(15) . .
O1 C1 C2 118.35(14) . .
O2 C1 C2 118.00(14) . .
C4 C2 C1 113.46(15) . .
C4 C2 C3 113.46(15) . .
C1 C2 C3 110.06(13) . .
O3 C3 O4 123.99(15) . .
O3 C3 C2 117.83(14) . .
O4 C3 C2 118.17(14) . .
C8B C7 C6A 101.5(6) . .
C8B C7 C6B 115.1(5) . .
C6A C7 C6B 36.5(7) . .
C8B C7 C8A 36.7(6) . .
C6A C7 C8A 116.6(2) . .
C6B C7 C8A 106.2(5) . .
C8B C7 C7 123.6(4) . 3_756
C6A C7 C7 122.2(2) . 3_756
C6B C7 C7 121.3(4) . 3_756
C8A C7 C7 121.2(2) . 3_756
N1 C5A C6A 123.5(3) . .
C7 C6A C5A 120.8(3) . .
C9A C8A C7 118.7(3) . .
N1 C9A C8A 124.2(3) . .
N1 C5B C6B 124.1(8) . .
C5B C6B C7 119.0(7) . .
C7 C8B C9B 122.0(7) . .
N1 C9B C8B 125.1(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0923(12) 4_565
Co1 O4 2.0888(11) .
Co1 O2 2.0660(12) .
Co1 O3 2.1040(12) 4_566
Co1 O1W 2.1369(12) .
Co1 N1 2.1586(14) .
N1 C9B 1.280(9) .
N1 C5A 1.326(3) .
N1 C5B 1.329(9) .
N1 C9A 1.332(4) .
O2 C1 1.263(2) .
O4 C3 1.260(2) .
O1 C1 1.2482(19) .
O1 Co1 2.0923(12) 4_666
O3 C3 1.2456(19) .
O3 Co1 2.1040(12) 4_665
C1 C2 1.533(2) .
C2 C4 1.507(3) .
C2 C3 1.537(2) .
C7 C8B 1.306(10) .
C7 C6A 1.353(4) .
C7 C6B 1.402(10) .
C7 C8A 1.405(4) .
C7 C7 1.481(3) 3_756
C5A C6A 1.378(4) .
C8A C9A 1.378(5) .
C5B C6B 1.375(13) .
C8B C9B 1.376(13) .
