#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:39:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180090 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/36/7053672.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_7053672
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 N O5 Zn'
_chemical_formula_weight         277.55
_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                 91.714(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2498(5)
_cell_length_b                   19.7336(12)
_cell_length_c                   7.3271(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1047.78(11)
_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 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  'horizontally 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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8287
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         4.52
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.349
_exptl_absorpt_correction_T_max  0.7991
_exptl_absorpt_correction_T_min  0.2552
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2976
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0297
_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)+(0.0204P)²+0.5732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                2435
_reflns_number_total             2976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00436g.txt
_cod_data_source_block           Compound6
_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               7053672
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
Zn1 Zn 0.46667(3) 0.212210(11) 0.44173(3) 0.01888(7) Uani 1 1 d . . .
N1 N 0.6670(2) 0.13129(9) 0.4644(2) 0.0241(3) Uani 1 1 d . . .
O2 O 0.62710(19) 0.26606(8) 0.63356(17) 0.0263(3) Uani 1 1 d . . .
O4 O 0.62162(18) 0.26322(7) 0.24660(17) 0.0243(3) Uani 1 1 d . . .
O1W O 0.26290(19) 0.28961(8) 0.44033(19) 0.0268(3) Uani 1 1 d D . .
O1 O 0.83846(18) 0.34095(7) 0.72446(17) 0.0255(3) Uani 1 1 d . . .
O3 O 0.83223(18) 0.33661(7) 0.15905(18) 0.0271(3) Uani 1 1 d . . .
C1 C 0.7204(2) 0.31914(10) 0.6109(2) 0.0191(4) Uani 1 1 d . A .
C2 C 0.6824(3) 0.36062(10) 0.4370(2) 0.0240(4) Uani 1 1 d . . .
H2 H 0.5506 0.3716 0.4344 0.029 Uiso 1 1 calc R A .
C3 C 0.7154(2) 0.31658(10) 0.2681(2) 0.0189(4) Uani 1 1 d . A .
C4 C 0.7845(4) 0.42732(12) 0.4354(3) 0.0447(6) Uani 1 1 d . A .
H4A H 0.7547 0.4511 0.3241 0.067 Uiso 1 1 calc R . .
H4B H 0.9150 0.4190 0.4437 0.067 Uiso 1 1 calc R . .
H4C H 0.7488 0.4543 0.5376 0.067 Uiso 1 1 calc R . .
C7 C 0.9312(3) 0.02775(10) 0.4934(3) 0.0244(4) Uani 1 1 d . . .
C5A C 0.8392(5) 0.1397(2) 0.4145(9) 0.0355(11) Uani 0.717(12) 1 d P A 1
H5A H 0.8726 0.1817 0.3685 0.043 Uiso 0.717(12) 1 calc PR A 1
C6A C 0.9725(5) 0.0896(2) 0.4267(8) 0.0348(11) Uani 0.717(12) 1 d P A 1
H6A H 1.0914 0.0986 0.3889 0.042 Uiso 0.717(12) 1 calc PR A 1
C8A C 0.7499(7) 0.0181(3) 0.5528(10) 0.0521(16) Uani 0.717(12) 1 d P A 1
H8A H 0.7147 -0.0230 0.6031 0.063 Uiso 0.717(12) 1 calc PR A 1
C9A C 0.6256(7) 0.0710(2) 0.5346(10) 0.0490(15) Uani 0.717(12) 1 d P A 1
H9A H 0.5062 0.0641 0.5737 0.059 Uiso 0.717(12) 1 calc PR A 1
C5B C 0.786(2) 0.1195(7) 0.331(2) 0.049(4) Uani 0.283(12) 1 d P A 2
H5B H 0.7785 0.1467 0.2274 0.059 Uiso 0.283(12) 1 calc PR A 2
C6B C 0.916(2) 0.0706(7) 0.339(2) 0.046(4) Uani 0.283(12) 1 d P A 2
H6B H 0.9949 0.0650 0.2426 0.055 Uiso 0.283(12) 1 calc PR A 2
C8B C 0.815(2) 0.0423(8) 0.6236(16) 0.044(4) Uani 0.283(12) 1 d P A 2
H8B H 0.8208 0.0176 0.7317 0.053 Uiso 0.283(12) 1 calc PR A 2
C9B C 0.6869(16) 0.0925(7) 0.6037(14) 0.034(3) Uani 0.283(12) 1 d P A 2
H9B H 0.6072 0.0991 0.6992 0.041 Uiso 0.283(12) 1 calc PR A 2
H1WA H 0.196(3) 0.2751(13) 0.526(3) 0.047(8) Uiso 1 1 d D . .
H1WB H 0.200(4) 0.2781(14) 0.340(3) 0.056(9) 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'
Zn Zn 0.2839 1.4301 '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
O2 Zn1 O1 171.69(5) . 4_565
O2 Zn1 O4 85.17(5) . .
O1 Zn1 O4 87.53(5) 4_565 .
O2 Zn1 O3 89.14(5) . 4_566
O1 Zn1 O3 98.00(6) 4_565 4_566
O4 Zn1 O3 174.02(5) . 4_566
O2 Zn1 O1W 90.61(6) . .
O1 Zn1 O1W 93.64(5) 4_565 .
O4 Zn1 O1W 92.18(6) . .
O3 Zn1 O1W 89.72(5) 4_566 .
O2 Zn1 N1 87.99(6) . .
O1 Zn1 N1 88.29(6) 4_565 .
O4 Zn1 N1 91.98(6) . .
O3 Zn1 N1 85.96(6) 4_566 .
O1W Zn1 N1 175.48(6) . .
C9B N1 C5A 102.2(5) . .
C9B N1 C9A 35.0(5) . .
C5A N1 C9A 116.3(3) . .
C9B N1 C5B 114.6(6) . .
C5A N1 C5B 35.7(8) . .
C9A N1 C5B 106.4(5) . .
C9B N1 Zn1 124.2(4) . .
C5A N1 Zn1 121.6(2) . .
C9A N1 Zn1 122.0(2) . .
C5B N1 Zn1 121.1(5) . .
C1 O2 Zn1 128.64(11) . .
C3 O4 Zn1 127.75(11) . .
C1 O1 Zn1 127.63(13) . 4_666
C3 O3 Zn1 132.31(13) . 4_665
O1 C1 O2 123.82(16) . .
O1 C1 C2 118.12(17) . .
O2 C1 C2 118.02(16) . .
C4 C2 C1 113.32(17) . .
C4 C2 C3 113.52(16) . .
C1 C2 C3 109.82(16) . .
O3 C3 O4 123.99(17) . .
O3 C3 C2 117.51(17) . .
O4 C3 C2 118.49(15) . .
C8B C7 C6A 102.6(6) . .
C8B C7 C8A 35.6(6) . .
C6A C7 C8A 116.9(3) . .
C8B C7 C6B 114.2(6) . .
C6A C7 C6B 35.4(7) . .
C8A C7 C6B 106.0(5) . .
C8B C7 C7 123.7(5) . 3_756
C6A C7 C7 122.3(3) . 3_756
C8A C7 C7 120.8(3) . 3_756
C6B C7 C7 122.1(4) . 3_756
N1 C5A C6A 123.8(3) . .
C7 C6A C5A 120.4(3) . .
C9A C8A C7 118.7(4) . .
N1 C9A C8A 123.8(4) . .
N1 C5B C6B 123.8(8) . .
C5B C6B C7 120.1(7) . .
C7 C8B C9B 121.8(8) . .
N1 C9B C8B 125.5(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.0880(14) .
Zn1 O1 2.1000(13) 4_565
Zn1 O4 2.1013(13) .
Zn1 O3 2.1229(13) 4_566
Zn1 O1W 2.1248(15) .
Zn1 N1 2.1614(16) .
N1 C9B 1.281(9) .
N1 C5A 1.322(4) .
N1 C9A 1.335(5) .
N1 C5B 1.342(9) .
O2 C1 1.261(2) .
O4 C3 1.261(2) .
O1 C1 1.252(2) .
O1 Zn1 2.1000(13) 4_666
O3 C3 1.246(2) .
O3 Zn1 2.1229(13) 4_665
C1 C2 1.532(3) .
C2 C4 1.510(3) .
C2 C3 1.536(3) .
C7 C8B 1.324(9) .
C7 C6A 1.352(4) .
C7 C8A 1.409(5) .
C7 C6B 1.415(10) .
C7 C7 1.483(4) 3_756
C5A C6A 1.383(5) .
C8A C9A 1.382(6) .
C5B C6B 1.347(13) .
C8B C9B 1.362(14) .
