#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:39:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180090 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/36/7053670.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_7053670
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 Mn N O5'
_chemical_formula_weight         267.12
_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                 91.812(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4182(4)
_cell_length_b                   19.4547(9)
_cell_length_c                   7.4673(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1077.13(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15138
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.44
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  0.7910
_exptl_absorpt_correction_T_min  0.7092
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3143
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0344
_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)+(0.0309P)²+0.9738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                2708
_reflns_number_total             3143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00436g.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 2.4.2 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               7053670
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
Mn1 Mn 0.44830(4) 0.212484(14) 0.43452(3) 0.02155(8) Uani 1 1 d . . .
N1 N 0.6628(2) 0.12874(9) 0.4626(2) 0.0300(3) Uani 1 1 d . . .
O2 O 0.6084(2) 0.27179(8) 0.62461(18) 0.0318(3) Uani 1 1 d . . .
O4 O 0.60606(19) 0.26781(7) 0.24226(18) 0.0298(3) Uani 1 1 d . . .
O1W O 0.2279(2) 0.28983(8) 0.43265(19) 0.0322(3) Uani 1 1 d D . .
O1 O 0.82659(19) 0.34281(7) 0.71056(19) 0.0308(3) Uani 1 1 d . . .
O3 O 0.82007(19) 0.33866(8) 0.15611(19) 0.0329(3) Uani 1 1 d . . .
C1 C 0.7080(2) 0.32317(9) 0.6004(2) 0.0226(3) Uani 1 1 d . A .
C2 C 0.6760(3) 0.36544(10) 0.4284(2) 0.0302(4) Uani 1 1 d . . .
H2 H 0.5478 0.3777 0.4252 0.036 Uiso 1 1 calc R A .
C3 C 0.7040(2) 0.32037(9) 0.2633(2) 0.0223(3) Uani 1 1 d . A .
C4 C 0.7767(5) 0.43162(13) 0.4279(4) 0.0605(8) Uani 1 1 d . A .
H4A H 0.7489 0.4559 0.3185 0.091 Uiso 1 1 calc R . .
H4B H 0.9039 0.4226 0.4368 0.091 Uiso 1 1 calc R . .
H4C H 0.7423 0.4591 0.5280 0.091 Uiso 1 1 calc R . .
C7 C 0.9299(2) 0.02708(10) 0.4933(3) 0.0272(4) Uani 1 1 d . . .
C5A C 0.8277(7) 0.1386(3) 0.4068(11) 0.0374(13) Uani 0.668(19) 1 d P A 1
H5A H 0.8548 0.1807 0.3552 0.045 Uiso 0.668(19) 1 calc PR A 1
C6A C 0.9626(7) 0.0896(3) 0.4210(11) 0.0354(12) Uani 0.668(19) 1 d P A 1
H6A H 1.0769 0.0996 0.3805 0.043 Uiso 0.668(19) 1 calc PR A 1
C8A C 0.7556(10) 0.0161(3) 0.5581(14) 0.0481(19) Uani 0.668(19) 1 d P A 1
H8A H 0.7262 -0.0253 0.6121 0.058 Uiso 0.668(19) 1 calc PR A 1
C9A C 0.6303(10) 0.0677(4) 0.5401(14) 0.0466(19) Uani 0.668(19) 1 d P A 1
H9A H 0.5161 0.0601 0.5840 0.056 Uiso 0.668(19) 1 calc PR A 1
C5B C 0.792(3) 0.1227(8) 0.339(3) 0.050(4) Uani 0.332(19) 1 d P A 2
H5B H 0.7887 0.1529 0.2428 0.060 Uiso 0.332(19) 1 calc PR A 2
C6B C 0.925(2) 0.0748(8) 0.349(2) 0.047(4) Uani 0.332(19) 1 d P A 2
H6B H 1.0127 0.0733 0.2622 0.056 Uiso 0.332(19) 1 calc PR A 2
C8B C 0.802(3) 0.0340(10) 0.6114(18) 0.053(5) Uani 0.332(19) 1 d P A 2
H8B H 0.7988 0.0044 0.7091 0.064 Uiso 0.332(19) 1 calc PR A 2
C9B C 0.670(2) 0.0854(10) 0.5907(17) 0.044(4) Uani 0.332(19) 1 d P A 2
H9B H 0.5819 0.0881 0.6763 0.053 Uiso 0.332(19) 1 calc PR A 2
H1WA H 0.168(4) 0.2773(15) 0.530(3) 0.058(9) Uiso 1 1 d D . .
H1WB H 0.166(4) 0.2784(14) 0.336(3) 0.054(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'
Mn Mn 0.3368 0.7283 '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 Mn1 O1 169.52(6) . 4_565
O2 Mn1 O4 82.68(5) . .
O1 Mn1 O4 87.46(5) 4_565 .
O2 Mn1 O3 89.37(6) . 4_566
O1 Mn1 O3 100.30(6) 4_565 4_566
O4 Mn1 O3 171.67(6) . 4_566
O2 Mn1 O1W 91.80(6) . .
O1 Mn1 O1W 92.46(5) 4_565 .
O4 Mn1 O1W 94.14(6) . .
O3 Mn1 O1W 88.58(5) 4_566 .
O2 Mn1 N1 87.34(6) . .
O1 Mn1 N1 89.36(6) 4_565 .
O4 Mn1 N1 91.48(6) . .
O3 Mn1 N1 85.64(6) 4_566 .
O1W Mn1 N1 174.16(6) . .
C9B N1 C5A 108.4(7) . .
C9B N1 C9A 25.6(7) . .
C5A N1 C9A 116.4(4) . .
C9B N1 C5B 116.1(8) . .
C5A N1 C5B 27.8(8) . .
C9A N1 C5B 110.8(6) . .
C9B N1 Mn1 123.6(6) . .
C5A N1 Mn1 121.2(3) . .
C9A N1 Mn1 122.4(3) . .
C5B N1 Mn1 120.3(5) . .
C1 O2 Mn1 130.07(12) . .
C3 O4 Mn1 129.87(11) . .
C1 O1 Mn1 128.86(13) . 4_666
C3 O3 Mn1 133.29(13) . 4_665
O1 C1 O2 123.66(17) . .
O1 C1 C2 118.36(17) . .
O2 C1 C2 117.94(16) . .
C4 C2 C3 114.32(18) . .
C4 C2 C1 113.62(19) . .
C3 C2 C1 110.17(15) . .
O3 C3 O4 123.95(17) . .
O3 C3 C2 117.86(17) . .
O4 C3 C2 118.17(16) . .
C8B C7 C6A 108.4(7) . .
C8B C7 C8A 26.0(8) . .
C6A C7 C8A 116.7(4) . .
C8B C7 C6B 116.0(7) . .
C6A C7 C6B 27.5(7) . .
C8A C7 C6B 111.0(6) . .
C8B C7 C7 123.0(6) . 3_756
C6A C7 C7 122.1(3) . 3_756
C8A C7 C7 121.2(4) . 3_756
C6B C7 C7 121.0(5) . 3_756
N1 C5A C6A 123.5(5) . .
C7 C6A C5A 120.7(4) . .
C9A C8A C7 118.8(6) . .
N1 C9A C8A 123.9(6) . .
N1 C5B C6B 123.6(10) . .
C5B C6B C7 119.1(8) . .
C7 C8B C9B 120.7(10) . .
N1 C9B C8B 124.5(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.1562(14) .
Mn1 O1 2.1618(14) 4_565
Mn1 O4 2.1668(13) .
Mn1 O3 2.1754(14) 4_566
Mn1 O1W 2.2217(15) .
Mn1 N1 2.2824(16) .
N1 C9B 1.274(14) .
N1 C5A 1.319(6) .
N1 C9A 1.345(7) .
N1 C5B 1.353(12) .
O2 C1 1.259(2) .
O4 C3 1.261(2) .
O1 C1 1.245(2) .
O1 Mn1 2.1618(14) 4_666
O3 C3 1.246(2) .
O3 Mn1 2.1754(14) 4_665
C1 C2 1.537(2) .
C2 C4 1.489(3) .
C2 C3 1.532(2) .
C7 C8B 1.324(14) .
C7 C6A 1.355(6) .
C7 C8A 1.411(7) .
C7 C6B 1.422(11) .
C7 C7 1.481(4) 3_756
C5A C6A 1.384(8) .
C8A C9A 1.372(11) .
C5B C6B 1.362(16) .
C8B C9B 1.405(19) .
