#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:52:31 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180360 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/29/7202925.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_7202925
loop_
_publ_author_name
'Kumar, D. Krishna'
'Das, Amitava'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Conformation dependent network structures in the coordination polymers
 derived from pyridylisonicotinamides, carboxylates and Co(ii):
 Entrapment of (H2O)14 water cluster of an unprecedented topology
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              895
_journal_paper_doi               10.1039/b705851a
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C19 H26 Co N3 O12'
_chemical_formula_weight         547.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 115.3440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8870(13)
_cell_length_b                   11.8596(10)
_cell_length_c                   13.9457(12)
_cell_measurement_temperature    100(2)
_cell_volume                     2225.2(3)
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics    'BRUKER SHELXLTL'
_computing_publication_material  'MERCURY 1.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12379
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.9751
_exptl_absorpt_correction_T_min  0.8494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GOLDEN-YELLOW
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4792
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0451
_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)+(0.0490P)²+1.6339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                4020
_reflns_number_total             4792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b705851a.txt
_cod_data_source_block           kkb494d
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/C
_cod_database_code               7202925
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.64421(2) 0.81729(3) 0.26864(2) 0.01112(11) Uani 1 1 d . . .
N1 N 0.80222(15) 0.79690(18) 0.34653(16) 0.0149(4) Uani 1 1 d . . .
C2 C 0.83998(19) 0.6933(2) 0.3721(2) 0.0186(6) Uani 1 1 d . . .
H2 H 0.7952 0.6316 0.3564 0.022 Uiso 1 1 calc R . .
C3 C 0.9413(2) 0.6709(3) 0.4203(2) 0.0257(7) Uani 1 1 d . . .
H3 H 0.9651 0.5958 0.4373 0.031 Uiso 1 1 calc R . .
C4 C 1.00790(19) 0.7617(3) 0.4435(2) 0.0259(7) Uani 1 1 d . . .
C5 C 0.9693(2) 0.8691(3) 0.4170(2) 0.0245(6) Uani 1 1 d . . .
H5 H 1.0121 0.9325 0.4308 0.029 Uiso 1 1 calc R . .
C6 C 0.8681(2) 0.8825(3) 0.3702(2) 0.0205(6) Uani 1 1 d . . .
H6 H 0.8427 0.9569 0.3534 0.025 Uiso 1 1 calc R . .
N7A N 1.11244(18) 0.7548(2) 0.49294(19) 0.0121(5) Uiso 0.82 1 d P . .
N7B N 1.1804(10) 0.7345(12) 0.5272(11) 0.023(3) Uiso 0.18 1 d P . .
C8A C 1.1645(2) 0.6556(3) 0.5260(2) 0.0116(6) Uiso 0.80 1 d P . .
C8B C 1.1074(13) 0.6625(13) 0.4941(13) 0.028(3) Uiso 0.20 1 d P . .
O9 O 1.12562(13) 0.56201(15) 0.51297(15) 0.0208(4) Uani 1 1 d . . .
C10 C 1.27707(19) 0.6721(3) 0.5817(2) 0.0223(6) Uani 1 1 d . . .
C11 C 1.33206(19) 0.5787(2) 0.5838(2) 0.0196(6) Uani 1 1 d . . .
H11 H 1.3002 0.5115 0.5485 0.024 Uiso 1 1 calc R . .
C12 C 1.43432(18) 0.5834(2) 0.6378(2) 0.0164(5) Uani 1 1 d . . .
H12 H 1.4713 0.5177 0.6391 0.020 Uiso 1 1 calc R . .
N13 N 1.48442(15) 0.67577(18) 0.68868(16) 0.0142(4) Uani 1 1 d . . .
C14 C 1.43039(19) 0.7670(2) 0.68677(19) 0.0171(5) Uani 1 1 d . . .
H14 H 1.4640 0.8334 0.7220 0.021 Uiso 1 1 calc R . .
C15 C 1.3267(2) 0.7683(3) 0.6350(2) 0.0222(6) Uani 1 1 d . . .
H15 H 1.2906 0.8339 0.6362 0.027 Uiso 1 1 calc R . .
O16 O 0.63186(14) 0.95750(16) 0.35162(16) 0.0186(4) Uani 1 1 d . . .
H10 H 0.5794 0.9527 0.3601 0.028 Uiso 1 1 calc R . .
O17 O 0.63767(14) 0.70589(17) 0.38039(15) 0.0184(4) Uani 1 1 d . . .
H17A H 0.6926 0.7053 0.4341 0.028 Uiso 1 1 calc R . .
O18 O 0.63195(13) 0.68954(16) 0.15663(15) 0.0175(4) Uani 1 1 d D . .
H18A H 0.6852 0.6858 0.1497 0.026 Uiso 1 1 calc R . .
O19 O 0.66212(14) 0.92690(17) 0.15650(15) 0.0175(4) Uani 1 1 d . . .
H19A H 0.7014 0.8974 0.1349 0.026 Uiso 1 1 calc R . .
O20 O 0.31336(13) 0.65526(15) 0.34398(14) 0.0187(4) Uani 1 1 d . . .
C21 C 0.26691(18) 0.7470(2) 0.33162(19) 0.0139(5) Uani 1 1 d . . .
O22 O 0.30718(13) 0.84073(15) 0.36745(15) 0.0192(4) Uani 1 1 d . . .
C23 C 0.15467(18) 0.7451(2) 0.27089(19) 0.0139(5) Uani 1 1 d . . .
C24 C 0.10319(18) 0.8449(2) 0.22825(19) 0.0131(5) Uani 1 1 d . . .
H24A H 0.1389 0.9130 0.2348 0.016 Uiso 1 1 calc R . .
C25 C 0.00036(19) 0.8450(2) 0.17643(19) 0.0139(5) Uani 1 1 d . . .
H25 H -0.0341 0.9127 0.1459 0.017 Uiso 1 1 calc R . .
C26 C -0.05272(18) 0.7460(2) 0.16892(19) 0.0132(5) Uani 1 1 d . . .
C27 C -0.00120(19) 0.6462(2) 0.2108(2) 0.0158(5) Uani 1 1 d . . .
H27 H -0.0370 0.5783 0.2052 0.019 Uiso 1 1 calc R . .
C28 C 0.10178(19) 0.6454(2) 0.26037(19) 0.0144(5) Uani 1 1 d . . .
H28A H 0.1363 0.5768 0.2872 0.017 Uiso 1 1 calc R . .
C29 C -0.16499(18) 0.7484(2) 0.12109(19) 0.0148(5) Uani 1 1 d . . .
O30 O -0.20867(13) 0.65711(15) 0.12346(15) 0.0190(4) Uani 1 1 d . . .
O31 O -0.20887(13) 0.83944(15) 0.08308(14) 0.0181(4) Uani 1 1 d . . .
O32 O 0.46429(13) 0.97660(16) 0.39081(14) 0.0192(4) Uani 1 1 d D . .
O33 O 0.50817(16) 0.8159(2) 0.9615(2) 0.0350(5) Uani 1 1 d D . .
O34 O 0.21873(14) 0.95863(16) 0.47075(15) 0.0164(4) Uani 1 1 d D . .
H16A H 0.678(2) 0.975(3) 0.401(3) 0.021(9) Uiso 1 1 d . . .
H17B H 0.594(3) 0.705(3) 0.397(3) 0.039(11) Uiso 1 1 d . . .
H18B H 0.600(4) 0.626(3) 0.146(5) 0.13(2) Uiso 1 1 d D . .
H19B H 0.672(2) 0.991(3) 0.160(2) 0.018(8) Uiso 1 1 d . . .
H32A H 0.4185(15) 0.9265(18) 0.3770(13) 0.023(8) Uiso 1 1 d D . .
H32B H 0.4813 0.9912 0.4544 0.050 Uiso 1 1 d RD . .
H33A H 0.4436(15) 0.821(3) 0.925(3) 0.060(13) Uiso 1 1 d D . .
H33B H 0.529(4) 0.853(5) 1.017(4) 0.13(2) Uiso 1 1 d D . .
H34A H 0.250(3) 0.920(3) 0.439(3) 0.048(11) Uiso 1 1 d D . .
H34B H 0.201(2) 1.016(2) 0.441(2) 0.017(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'
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
_geom_angle_publ_flag
O17 Co1 O16 92.72(8) . . ?
O17 Co1 O18 94.65(8) . . ?
O16 Co1 O18 168.08(8) . . ?
O17 Co1 O19 175.58(7) . . ?
O16 Co1 O19 89.39(8) . . ?
O18 Co1 O19 83.92(7) . . ?
O17 Co1 N1 86.66(8) . . ?
O16 Co1 N1 98.49(8) . . ?
O18 Co1 N1 91.28(8) . . ?
O19 Co1 N1 89.19(8) . . ?
O17 Co1 N13 90.96(8) . 4_475 ?
O16 Co1 N13 85.20(8) . 4_475 ?
O18 Co1 N13 85.32(7) . 4_475 ?
O19 Co1 N13 93.10(8) . 4_475 ?
N1 Co1 N13 175.68(8) . 4_475 ?
C2 N1 C6 116.6(2) . . ?
C2 N1 Co1 119.02(17) . . ?
C6 N1 Co1 124.37(18) . . ?
N1 C2 C3 123.4(3) . . ?
N1 C2 H2 118.3 . . ?
C3 C2 H2 118.3 . . ?
C2 C3 C4 118.6(3) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 118.3(2) . . ?
C5 C4 N7A 115.5(3) . . ?
C3 C4 N7A 126.2(3) . . ?
C5 C4 C8B 153.4(6) . . ?
C3 C4 C8B 88.3(5) . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
N1 C6 C5 124.4(3) . . ?
N1 C6 H6 117.8 . . ?
C5 C6 H6 117.8 . . ?
N7B N7A C8B 78.7(12) . . ?
N7B N7A C4 168.4(9) . . ?
C8B N7A C4 89.8(9) . . ?
C8A N7A C4 124.0(3) . . ?
N7A N7B C8A 92.1(12) . . ?
N7A N7B C8B 55.8(10) . . ?
N7A N7B C10 164.9(14) . . ?
C8A N7B C10 72.9(9) . . ?
C8B N7B C10 109.3(12) . . ?
C8B C8A N7B 96.2(14) . . ?
C8B C8A O9 71.3(12) . . ?
N7B C8A O9 167.5(9) . . ?
C8B C8A N7A 52.9(12) . . ?
O9 C8A N7A 124.1(3) . . ?
C8B C8A C10 166.1(12) . . ?
N7B C8A C10 70.1(9) . . ?
O9 C8A C10 122.4(3) . . ?
N7A C8A C10 113.5(3) . . ?
C8A C8B N7A 92.8(15) . . ?
C8A C8B O9 71.8(12) . . ?
N7A C8B O9 164.2(17) . . ?
O9 C8B N7B 119.1(15) . . ?
C8A C8B C4 144.7(16) . . ?
N7A C8B C4 52.2(7) . . ?
O9 C8B C4 142.8(12) . . ?
N7B C8B C4 97.7(11) . . ?
C11 C10 C15 118.5(2) . . ?
C11 C10 N7B 147.4(6) . . ?
C15 C10 N7B 92.4(6) . . ?
C11 C10 C8A 115.0(3) . . ?
C15 C10 C8A 126.4(3) . . ?
C10 C11 C12 119.2(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
N13 C12 C11 123.6(2) . . ?
N13 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C14 N13 C12 117.0(2) . . ?
C14 N13 Co1 119.96(17) . 4_676 ?
C12 N13 Co1 123.01(17) . 4_676 ?
N13 C14 C15 122.6(3) . . ?
N13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C10 C15 C14 119.0(2) . . ?
C10 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
Co1 O16 H10 109.5 . . ?
Co1 O16 H16A 118(2) . . ?
H10 O16 H16A 114.4 . . ?
Co1 O17 H17A 109.5 . . ?
Co1 O17 H17B 123(3) . . ?
H17A O17 H17B 110.7 . . ?
Co1 O18 H18A 109.5 . . ?
Co1 O18 H18B 128(4) . . ?
H18A O18 H18B 114.0 . . ?
Co1 O19 H19A 109.5 . . ?
Co1 O19 H19B 129(2) . . ?
H19A O19 H19B 107.6 . . ?
O20 C21 O22 124.5(2) . . ?
O20 C21 C23 118.2(2) . . ?
O22 C21 C23 117.2(2) . . ?
C28 C23 C24 119.5(2) . . ?
C28 C23 C21 120.6(2) . . ?
C24 C23 C21 119.9(2) . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 119.4(2) . . ?
C25 C26 C29 120.1(2) . . ?
C27 C26 C29 120.4(2) . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C23 120.1(2) . . ?
C27 C28 H28A 119.9 . . ?
C23 C28 H28A 119.9 . . ?
O31 C29 O30 124.3(2) . . ?
O31 C29 C26 118.7(2) . . ?
O30 C29 C26 117.0(2) . . ?
H32A O32 H32B 103.5 . . ?
H33A O33 H33B 113(5) . . ?
H34A O34 H34B 108(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O17 2.0769(19) . ?
Co1 O16 2.0785(19) . ?
Co1 O18 2.1271(19) . ?
Co1 O19 2.1362(19) . ?
Co1 N1 2.141(2) . ?
Co1 N13 2.154(2) 4_475 ?
N1 C2 1.335(3) . ?
N1 C6 1.351(3) . ?
C2 C3 1.389(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(5) . ?
C4 N7A 1.409(4) . ?
C5 C6 1.370(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
N7A C8B 1.098(15) . ?
N7A C8A 1.376(4) . ?
N7B C8B 1.30(2) . ?
N7B C10 1.503(14) . ?
C8A O9 1.229(4) . ?
C8A C10 1.528(4) . ?
C8B O9 1.226(15) . ?
C10 C11 1.370(4) . ?
C10 C15 1.389(4) . ?
C11 C12 1.381(4) . ?
C11 H11 0.9500 . ?
C12 N13 1.344(3) . ?
C12 H12 0.9500 . ?
N13 C14 1.342(3) . ?
C14 C15 1.397(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
O16 H10 0.8400 . ?
O16 H16A 0.76(3) . ?
O17 H17A 0.8400 . ?
O17 H17B 0.77(4) . ?
O18 H18A 0.8400 . ?
O18 H18B 0.86(2) . ?
O19 H19A 0.8400 . ?
O19 H19B 0.77(3) . ?
O20 C21 1.260(3) . ?
C21 O22 1.261(3) . ?
C21 C23 1.516(3) . ?
C23 C28 1.393(4) . ?
C23 C24 1.397(3) . ?
C24 C25 1.385(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.394(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.395(4) . ?
C26 C29 1.512(3) . ?
C27 C28 1.386(4) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9500 . ?
C29 O31 1.256(3) . ?
C29 O30 1.271(3) . ?
O32 H32A 0.861(16) . ?
O32 H32B 0.8301 . ?
O33 H33A 0.876(19) . ?
O33 H33B 0.83(3) . ?
O34 H34A 0.90(3) . ?
O34 H34B 0.78(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 O9 0.95 2.57 3.207(4) 124.6 3_766
O34 H34B O30 0.78(3) 1.93(3) 2.669(3) 158(3) 2
O34 H34A O22 0.90(3) 1.82(3) 2.718(3) 177(3) 1
O33 H33B O19 0.83(3) 2.27(4) 3.008(3) 148(6) 1_556
O33 H33A O20 0.876(19) 1.80(2) 2.673(3) 173(4) 4_576
O32 H32A O22 0.861(16) 1.901(17) 2.742(3) 165(2) 1
O19 H19B O20 0.77(3) 1.96(3) 2.733(3) 175(3) 2_655
O19 H19A O31 0.84 1.90 2.738(3) 176.6 1_655
O18 H18B O32 0.86(2) 1.98(2) 2.838(3) 173(6) 2_645
O18 H18A O30 0.84 1.80 2.633(3) 170.8 1_655
O17 H17B O33 0.77(4) 1.87(4) 2.632(3) 167(4) 4_575
O17 H17A O31 0.84 2.04 2.823(3) 156.0 4_676
O16 H16A O34 0.76(3) 1.96(3) 2.712(3) 170(3) 3_676
O16 H10 O32 0.84 1.96 2.782(3) 167.1 1
