#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:29:14 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179581 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/46/4504636.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_4504636
loop_
_publ_author_name
'Duan, Li-Mei'
'Xie, Feng-Tong'
'Chen, Xiao-Yan'
'Chen, Yan'
'Lu, Yu-Kun'
'Cheng, Peng'
'Xu, Ji-Qing'
_publ_section_title
;
 Syntheses, Structures, and Magnetic Properties of Three Novel
 Metal−Malate−Bipyridine Coordination Polymers with Layered
 and Pillared Topology
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1101
_journal_paper_doi               10.1021/cg050382q
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C9 H10 Co N O6'
_chemical_formula_weight         287.11
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.3582(19)
_cell_length_b                   10.953(2)
_cell_length_c                   24.370(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2497.9(9)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2845
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_T_max  1.1348
_exptl_absorpt_correction_T_min  0.8164
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.476
_exptl_crystal_size_mid          0.403
_exptl_crystal_size_min          0.183
_refine_diff_density_max         1.375
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0000(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          2.230
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0908P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                2068
_reflns_number_total             2845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050382qsi20050805_061341.cif
_cod_data_source_block           t18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Orthorhombic' changed to 'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4504636
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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
Co Co 0.24265(4) 0.72987(4) 0.038379(15) 0.02133(18) Uani 1 1 d .
O1 O 0.3350(2) 0.8984(2) 0.05252(9) 0.0304(5) Uani 1 1 d .
O2 O 0.1461(2) 0.57694(19) 0.00924(10) 0.0354(6) Uani 1 1 d .
O3 O 0.3250(2) 0.77388(19) -0.04214(8) 0.0250(5) Uani 1 1 d .
O4 O 0.0616(2) 0.82765(19) 0.00837(8) 0.0252(5) Uani 1 1 d .
O5 O 0.4231(2) 0.6292(2) 0.06333(9) 0.0327(5) Uani 1 1 d .
O1W O 0.1006(12) 1.3479(6) 0.3682(6) 0.278(5) Uani 1 1 d .
N1 N 0.1519(3) 0.7291(2) 0.11714(11) 0.0300(6) Uani 1 1 d .
C1 C 0.3355(3) 0.9641(3) 0.01039(13) 0.0257(7) Uani 1 1 d .
C2 C 0.3123(3) 0.9039(3) -0.04584(12) 0.0248(6) Uani 1 1 d .
H2A H 0.3845 0.9346 -0.0715 0.030 Uiso 1 1 calc R
C3 C 0.1643(3) 0.9323(3) -0.06857(13) 0.0293(7) Uani 1 1 d .
H3A H 0.1502 1.0200 -0.0673 0.035 Uiso 1 1 calc R
H3B H 0.1619 0.9079 -0.1068 0.035 Uiso 1 1 calc R
C4 C 0.0414(3) 0.8723(3) -0.03953(12) 0.0227(6) Uani 1 1 d .
C5 C 0.0965(4) 0.8307(3) 0.13871(14) 0.0347(8) Uani 1 1 d .
H5A H 0.0995 0.9017 0.1178 0.042 Uiso 1 1 calc R
C6 C 0.0355(4) 0.8368(3) 0.18982(15) 0.0407(9) Uani 1 1 d .
H6A H -0.0030 0.9096 0.2027 0.049 Uiso 1 1 calc R
C7 C 0.0323(4) 0.7313(3) 0.22213(14) 0.0388(9) Uani 1 1 d .
C8 C 0.0885(5) 0.6258(4) 0.19965(15) 0.0520(11) Uani 1 1 d .
H8A H 0.0873 0.5532 0.2194 0.062 Uiso 1 1 calc R
C9 C 0.1463(5) 0.6290(3) 0.14787(14) 0.0459(10) Uani 1 1 d .
H9A H 0.1836 0.5571 0.1335 0.055 Uiso 1 1 calc R
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'
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'
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
O2 Co O1 168.69(9) . .
O2 Co N1 97.84(10) . .
O1 Co N1 91.16(10) . .
O2 Co O5 91.47(9) . .
O1 Co O5 94.84(9) . .
N1 Co O5 93.33(10) . .
O2 Co O4 86.61(9) . .
O1 Co O4 86.61(9) . .
N1 Co O4 89.68(9) . .
O5 Co O4 176.63(8) . .
O2 Co O3 91.44(9) . .
O1 Co O3 78.65(8) . .
N1 Co O3 167.13(10) . .
O5 Co O3 95.33(8) . .
O4 Co O3 81.96(8) . .
C1 O1 Co 112.17(19) . .
C1 O2 Co 138.4(2) 8_655 .
C2 O3 Co 104.42(16) . .
C4 O4 Co 128.44(19) . .
C4 O5 Co 125.65(19) 4_565 .
C9 N1 C5 116.8(3) . .
C9 N1 Co 122.3(2) . .
C5 N1 Co 120.9(2) . .
O2 C1 O1 125.9(3) 8_665 .
O2 C1 C2 115.1(3) 8_665 .
O1 C1 C2 119.0(3) . .
O3 C2 C3 107.6(3) . .
O3 C2 C1 111.0(2) . .
C3 C2 C1 111.4(3) . .
C4 C3 C2 115.8(3) . .
O5 C4 O4 123.3(3) 4_465 .
O5 C4 C3 117.7(3) 4_465 .
O4 C4 C3 118.9(3) . .
N1 C5 C6 124.0(3) . .
C5 C6 C7 118.7(3) . .
C8 C7 C6 117.3(3) . .
C8 C7 C7 121.1(2) . 3
C6 C7 C7 121.6(2) . 3
C9 C8 C7 119.5(4) . .
N1 C9 C8 123.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co O2 2.031(2) .
Co O1 2.067(2) .
Co N1 2.099(3) .
Co O5 2.106(2) .
Co O4 2.133(2) .
Co O3 2.163(2) .
O1 C1 1.253(4) .
O2 C1 1.249(4) 8_655
O3 C2 1.432(4) .
O4 C4 1.280(3) .
O5 C4 1.250(4) 4_565
N1 C9 1.329(4) .
N1 C5 1.336(4) .
C1 O2 1.249(4) 8_665
C1 C2 1.536(4) .
C2 C3 1.523(4) .
C3 C4 1.502(4) .
C4 O5 1.250(4) 4_465
C5 C6 1.372(5) .
C6 C7 1.398(5) .
C7 C8 1.383(5) .
C7 C7 1.486(7) 3
C8 C9 1.373(5) .
