#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/20/4502015.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_4502015
loop_
_publ_author_name
'Qin, Ling'
'Hu, Jin-Song'
'Huang, Liang-Fang'
'Li, Yi-Zhi'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Syntheses, Characterizations, and Properties of Six Metal−Organic
 Complexes Based on Flexible Ligand 5-(4-Pyridyl)-methoxyl Isophthalic
 Acid
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4176
_journal_paper_doi               10.1021/cg100870v
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C14 H9 Co N O5'
_chemical_formula_sum            'C14 H9 Co N O5'
_chemical_formula_weight         330.15
_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                 93.365(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7130(9)
_cell_length_b                   13.9995(16)
_cell_length_c                   11.6256(14)
_cell_measurement_reflns_used    5636
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.172
_cell_measurement_theta_min      2.910
_cell_volume                     1253.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0804
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6730
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.391
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0360
_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)+(0.0578P)²+0.3679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                2312
_reflns_number_total             2470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100870v_si_002.cif
_cod_data_source_block           1
_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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4502015
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
O5 O 0.73613(19) 0.57124(11) 0.00807(13) 0.0245(3) Uani 1 1 d .
N1 N -0.1753(2) 0.92697(14) -0.31355(14) 0.0213(4) Uani 1 1 d .
C5 C -0.2040(3) 0.8619(2) -0.2335(2) 0.0450(7) Uani 1 1 d .
H5 H -0.3022 0.8236 -0.2432 0.054 Uiso 1 1 calc R
C6 C -0.0336(3) 0.9798(2) -0.29768(19) 0.0344(5) Uani 1 1 d .
H6 H -0.0098 1.0252 -0.3530 0.041 Uiso 1 1 calc R
C15 C -0.0944(4) 0.8487(2) -0.1365(2) 0.0497(7) Uani 1 1 d .
H15 H -0.1191 0.8022 -0.0828 0.060 Uiso 1 1 calc R
C14 C 0.0810(3) 0.9703(2) -0.2019(2) 0.0435(6) Uani 1 1 d .
H14 H 0.1787 1.0092 -0.1939 0.052 Uiso 1 1 calc R
C16 C 0.0511(3) 0.90450(18) -0.11988(18) 0.0299(5) Uani 1 1 d .
C7 C 0.8076(2) 0.64070(14) 0.06156(15) 0.0191(4) Uani 1 1 d .
C8 C 0.6912(2) 0.72194(14) 0.09091(16) 0.0189(4) Uani 1 1 d .
C11 C 0.5546(2) 0.74699(15) 0.01264(17) 0.0227(4) Uani 1 1 d .
H11 H 0.5364 0.7130 -0.0557 0.027 Uiso 1 1 calc R
C2 C 0.7147(2) 0.77098(15) 0.19495(16) 0.0186(4) Uani 1 1 d .
H2 H 0.8072 0.7558 0.2466 0.022 Uiso 1 1 calc R
Co1 Co 0.65091(3) 0.949033(18) 0.54539(2) 0.01619(13) Uani 1 1 d .
O3 O 0.72979(19) 0.87008(11) 0.40938(12) 0.0282(4) Uani 1 1 d .
C4 C 0.6090(2) 0.89115(15) 0.33561(16) 0.0204(4) Uani 1 1 d .
O4 O 0.4942(2) 0.95124(11) 0.35514(14) 0.0297(4) Uani 1 1 d .
C3 C 0.4656(3) 0.86961(16) 0.14103(17) 0.0246(4) Uani 1 1 d .
H3 H 0.3906 0.9190 0.1580 0.030 Uiso 1 1 calc R
C1 C 0.5993(2) 0.84236(15) 0.22079(15) 0.0195(4) Uani 1 1 d .
O12 O 0.3226(2) 0.84600(14) -0.04889(12) 0.0381(5) Uani 1 1 d .
C12 C 0.4462(3) 0.82214(16) 0.03634(17) 0.0248(4) Uani 1 1 d .
C24 C 0.1741(3) 0.8934(2) -0.0150(2) 0.0450(7) Uani 1 1 d .
H24A H 0.2052 0.9556 0.0166 0.054 Uiso 1 1 calc R
H24B H 0.1194 0.8567 0.0437 0.054 Uiso 1 1 calc R
O15 O 0.96754(17) 0.64759(10) 0.09064(12) 0.0236(3) Uani 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'
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
C7 O5 Co1 128.00(13) . 2_645
C6 N1 C5 117.06(19) . .
C6 N1 Co1 121.05(15) . 1_454
C5 N1 Co1 121.86(15) . 1_454
N1 C5 C15 123.0(2) . .
N1 C5 H5 118.5 . .
C15 C5 H5 118.5 . .
N1 C6 C14 122.7(2) . .
N1 C6 H6 118.7 . .
C14 C6 H6 118.7 . .
C16 C15 C5 119.7(2) . .
C16 C15 H15 120.2 . .
C5 C15 H15 120.2 . .
C16 C14 C6 120.2(2) . .
C16 C14 H14 119.9 . .
C6 C14 H14 119.9 . .
C14 C16 C15 117.4(2) . .
C14 C16 C24 120.9(2) . .
C15 C16 C24 121.7(2) . .
O5 C7 O15 125.55(18) . .
O5 C7 C8 116.47(16) . .
O15 C7 C8 117.97(17) . .
C2 C8 C11 119.79(17) . .
C2 C8 C7 121.45(16) . .
C11 C8 C7 118.74(17) . .
C12 C11 C8 120.24(17) . .
C12 C11 H11 119.9 . .
C8 C11 H11 119.9 . .
C1 C2 C8 119.47(17) . .
C1 C2 H2 120.3 . .
C8 C2 H2 120.3 . .
O5 Co1 O15 161.59(6) 2_655 4_576
O5 Co1 O3 93.78(7) 2_655 .
O15 Co1 O3 94.74(6) 4_576 .
O5 Co1 N1 95.63(7) 2_655 1_656
O15 Co1 N1 97.02(6) 4_576 1_656
O3 Co1 N1 108.75(7) . 1_656
O5 Co1 O4 82.24(6) 2_655 3_676
O15 Co1 O4 84.39(6) 4_576 3_676
O3 Co1 O4 160.93(6) . 3_676
N1 Co1 O4 90.23(6) 1_656 3_676
O5 Co1 Co1 79.78(4) 2_655 3_676
O15 Co1 Co1 82.28(4) 4_576 3_676
O3 Co1 Co1 104.76(4) . 3_676
N1 Co1 Co1 146.42(5) 1_656 3_676
O4 Co1 Co1 56.21(5) 3_676 3_676
C4 O3 Co1 99.04(12) . .
O4 C4 O3 122.34(18) . .
O4 C4 C1 117.99(17) . .
O3 C4 C1 119.66(17) . .
C4 O4 Co1 157.41(15) . 3_676
C12 C3 C1 119.23(18) . .
C12 C3 H3 120.4 . .
C1 C3 H3 120.4 . .
C2 C1 C3 120.79(18) . .
C2 C1 C4 121.60(17) . .
C3 C1 C4 117.58(17) . .
C12 O12 C24 117.16(16) . .
O12 C12 C11 116.31(17) . .
O12 C12 C3 123.38(18) . .
C11 C12 C3 120.32(17) . .
O12 C24 C16 107.92(18) . .
O12 C24 H24A 110.1 . .
C16 C24 H24A 110.1 . .
O12 C24 H24B 110.1 . .
C16 C24 H24B 110.1 . .
H24A C24 H24B 108.4 . .
C7 O15 Co1 123.99(12) . 4_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O5 C7 1.263(2) .
O5 Co1 2.0337(15) 2_645
N1 C6 1.324(3) .
N1 C5 1.330(3) .
N1 Co1 2.0792(16) 1_454
C5 C15 1.381(3) .
C5 H5 0.9300 .
C6 C14 1.387(3) .
C6 H6 0.9300 .
C15 C16 1.371(4) .
C15 H15 0.9300 .
C14 C16 1.355(4) .
C14 H14 0.9300 .
C16 C24 1.508(3) .
C7 O15 1.264(2) .
C7 C8 1.501(3) .
C8 C2 1.393(3) .
C8 C11 1.396(3) .
C11 C12 1.381(3) .
C11 H11 0.9300 .
C2 C1 1.383(3) .
C2 H2 0.9300 .
Co1 O5 2.0337(15) 2_655
Co1 O15 2.0480(14) 4_576
Co1 O3 2.0507(15) .
Co1 N1 2.0792(16) 1_656
Co1 O4 2.1658(15) 3_676
Co1 Co1 2.8777(5) 3_676
O3 C4 1.264(2) .
C4 O4 1.252(3) .
C4 C1 1.497(3) .
O4 Co1 2.1658(15) 3_676
C3 C12 1.387(3) .
C3 C1 1.399(3) .
C3 H3 0.9300 .
O12 C12 1.376(2) .
O12 C24 1.400(3) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
O15 Co1 2.0480(14) 4_675
