#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/16/7221622.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_7221622
loop_
_publ_author_name
'Wang, Ting'
'Qin, Ling'
'Zhang, Chuanlei'
'Zheng, Hegen'
_publ_section_title
;
 Syntheses, characterization, and magnetic properties of novel divalent
 Co/Ni coordination polymers based on a V-shaped pyridine ligand and
 dicarboxylate acids
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA10805E
_journal_year                    2015
_chemical_formula_sum            'C19 H18 Co N4 O6'
_chemical_formula_weight         457.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-17 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.160(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.895(3)
_cell_length_b                   17.520(4)
_cell_length_c                   20.545(6)
_cell_measurement_temperature    296(2)
_cell_volume                     3871.6(18)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17854
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.8211
_exptl_absorpt_correction_T_min  0.7802
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4746
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.425
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0503
_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)+(0.0778P)²+0.0709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                3342
_reflns_number_total             4746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra10805e2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        3871.8(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7221622
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
O1W O 0.447(3) 0.6593(13) 0.6814(15) 0.68(3) Uani 1 1 d D
H1WB H 0.3860 0.6328 0.6810 1.024 Uiso 1 1 d RD
H1WA H 0.5117 0.6296 0.6766 1.024 Uiso 1 1 d RD
O2 O 0.3558(3) 0.94386(17) 0.50388(16) 0.0364(8) Uani 1 1 d .
N1 N 1.4903(3) 0.9808(2) 0.86938(18) 0.0330(8) Uani 1 1 d .
C5 C 1.3797(5) 1.0074(3) 0.8406(2) 0.0440(13) Uani 1 1 d .
H5 H 1.3600 1.0579 0.8483 0.053 Uiso 1 1 calc R
C1 C 1.5143(4) 0.9082(3) 0.8562(2) 0.0348(10) Uani 1 1 d .
H1 H 1.5913 0.8885 0.8745 0.042 Uiso 1 1 calc R
Co1 Co 0.61894(5) 0.96007(3) 0.44289(3) 0.0252(2) Uani 1 1 d .
N3 N 0.7576(3) 0.9107(2) 0.51651(17) 0.0300(8) Uani 1 1 d .
C3 C 1.3178(4) 0.8884(3) 0.7884(2) 0.0313(10) Uani 1 1 d .
C18 C 0.3946(4) 0.8854(2) 0.4797(2) 0.0281(9) Uani 1 1 d .
C15 C 0.7492(4) 0.8412(2) 0.5429(2) 0.0308(9) Uani 1 1 d .
H15 H 0.6786 0.8123 0.5283 0.037 Uiso 1 1 calc R
C11 C 0.9468(4) 0.8520(2) 0.61270(19) 0.0260(9) Uani 1 1 d .
C6 C 1.2265(4) 0.8387(3) 0.74703(19) 0.0290(9) Uani 1 1 d .
C8 C 1.1312(4) 0.8690(3) 0.70116(19) 0.0298(9) Uani 1 1 d .
H8 H 1.1238 0.9217 0.6961 0.036 Uiso 1 1 calc R
C12 C 0.8386(4) 0.8103(3) 0.5902(2) 0.0308(9) Uani 1 1 d .
H12 H 0.8274 0.7620 0.6072 0.037 Uiso 1 1 calc R
C9 C 1.0469(4) 0.8213(2) 0.66287(19) 0.0272(9) Uani 1 1 d .
C13 C 0.9557(4) 0.9237(3) 0.5850(2) 0.0362(11) Uani 1 1 d .
H13 H 1.0255 0.9538 0.5982 0.043 Uiso 1 1 calc R
C2 C 1.4337(4) 0.8609(3) 0.8176(2) 0.0343(10) Uani 1 1 d .
H2 H 1.4560 0.8107 0.8109 0.041 Uiso 1 1 calc R
C14 C 0.8612(4) 0.9500(3) 0.5379(2) 0.0375(11) Uani 1 1 d .
H14 H 0.8699 0.9980 0.5199 0.045 Uiso 1 1 calc R
N2 N 1.1528(4) 0.7122(2) 0.7157(2) 0.0456(11) Uani 1 1 d .
C7 C 1.2320(4) 0.7593(3) 0.7522(2) 0.0397(11) Uani 1 1 d .
H7 H 1.2945 0.7379 0.7829 0.048 Uiso 1 1 calc R
C10 C 1.0631(4) 0.7431(3) 0.6727(2) 0.0377(11) Uani 1 1 d .
H10 H 1.0072 0.7105 0.6475 0.045 Uiso 1 1 calc R
O1 O 0.4963(3) 0.88056(17) 0.45847(16) 0.0359(7) Uani 1 1 d .
C4 C 1.2939(4) 0.9643(3) 0.8006(2) 0.0413(12) Uani 1 1 d .
H4 H 1.2191 0.9862 0.7814 0.050 Uiso 1 1 calc R
C19 C 0.3146(4) 0.8145(2) 0.4742(2) 0.0293(9) Uani 1 1 d .
H19 H 0.2987 0.8002 0.4275 0.035 Uiso 1 1 calc R
O3 O 0.7639(3) 0.9916(2) 0.38637(17) 0.0435(8) Uani 1 1 d .
O4 O 0.6936(4) 0.8782(2) 0.37279(19) 0.0535(10) Uani 1 1 d .
N4 N 0.7714(4) 0.9268(3) 0.3602(2) 0.0467(11) Uani 1 1 d .
C20 C 0.3862(4) 0.7484(3) 0.5115(3) 0.0391(11) Uani 1 1 d .
H20A H 0.4064 0.7615 0.5579 0.047 Uiso 1 1 calc R
H20B H 0.4635 0.7405 0.4947 0.047 Uiso 1 1 calc R
C21 C 0.1898(4) 0.8256(3) 0.4958(3) 0.0408(12) Uani 1 1 d .
H21A H 0.1442 0.8653 0.4693 0.049 Uiso 1 1 calc R
H21B H 0.2019 0.8419 0.5415 0.049 Uiso 1 1 calc R
O5 O 0.8492(4) 0.9139(3) 0.3245(2) 0.0800(14) 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
C18 O2 Co1 152.4(3) . 5_676
C1 N1 C5 115.7(4) . .
C1 N1 Co1 118.3(3) . 6_676
C5 N1 Co1 125.6(3) . 6_676
N1 C5 C4 123.7(5) . .
N1 C1 C2 124.6(4) . .
O1 Co1 O2 122.53(14) . 5_676
O1 Co1 N3 91.14(13) . .
O2 Co1 N3 86.19(13) 5_676 .
O1 Co1 N1 94.06(13) . 6_475
O2 Co1 N1 89.80(14) 5_676 6_475
N3 Co1 N1 174.61(14) . 6_475
O1 Co1 O3 145.70(14) . .
O2 Co1 O3 91.73(13) 5_676 .
N3 Co1 O3 89.37(14) . .
N1 Co1 O3 87.16(14) 6_475 .
O1 Co1 O4 88.70(13) . .
O2 Co1 O4 147.63(13) 5_676 .
N3 Co1 O4 84.80(14) . .
N1 Co1 O4 96.75(15) 6_475 .
O3 Co1 O4 57.19(13) . .
C14 N3 C15 116.3(4) . .
C14 N3 Co1 119.2(3) . .
C15 N3 Co1 124.5(3) . .
C4 C3 C2 115.8(4) . .
C4 C3 C6 122.6(4) . .
C2 C3 C6 121.5(4) . .
O2 C18 O1 124.7(4) . .
O2 C18 C19 118.6(4) . .
O1 C18 C19 116.7(4) . .
N3 C15 C12 123.9(4) . .
C13 C11 C12 116.5(4) . .
C13 C11 C9 121.6(4) . .
C12 C11 C9 121.9(4) . .
C8 C6 C7 116.7(4) . .
C8 C6 C3 121.6(4) . .
C7 C6 C3 121.7(4) . .
C9 C8 C6 120.5(4) . .
C15 C12 C11 119.5(4) . .
C8 C9 C10 116.9(4) . .
C8 C9 C11 121.5(4) . .
C10 C9 C11 121.5(4) . .
C14 C13 C11 119.9(4) . .
C1 C2 C3 119.7(4) . .
N3 C14 C13 123.9(4) . .
C10 N2 C7 117.7(4) . .
N2 C7 C6 123.9(4) . .
N2 C10 C9 124.2(4) . .
C18 O1 Co1 131.3(3) . .
C5 C4 C3 120.5(4) . .
C21 C19 C18 114.2(4) . .
C21 C19 C20 111.1(4) . .
C18 C19 C20 110.0(3) . .
N4 O3 Co1 95.8(3) . .
N4 O4 Co1 91.4(3) . .
O5 N4 O4 123.4(5) . .
O5 N4 O3 121.2(5) . .
O4 N4 O3 115.4(4) . .
C19 C20 C21 111.5(4) . 7_566
C19 C21 C20 111.1(4) . 7_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C18 1.242(5) .
O2 Co1 2.002(3) 5_676
N1 C1 1.336(6) .
N1 C5 1.338(6) .
N1 Co1 2.155(4) 6_676
C5 C4 1.370(6) .
C1 C2 1.365(6) .
Co1 O1 1.991(3) .
Co1 O2 2.002(3) 5_676
Co1 N3 2.143(3) .
Co1 N1 2.155(4) 6_475
Co1 O3 2.175(4) .
Co1 O4 2.273(4) .
N3 C14 1.335(5) .
N3 C15 1.342(5) .
C3 C4 1.386(6) .
C3 C2 1.395(6) .
C3 C6 1.482(6) .
C18 O1 1.257(5) .
C18 C19 1.510(5) .
C15 C12 1.374(6) .
C11 C13 1.389(6) .
C11 C12 1.401(6) .
C11 C9 1.477(5) .
C6 C8 1.392(5) .
C6 C7 1.396(6) .
C8 C9 1.391(5) .
C9 C10 1.391(6) .
C13 C14 1.375(6) .
N2 C10 1.324(6) .
N2 C7 1.334(6) .
C19 C21 1.508(6) .
C19 C20 1.532(6) .
O3 N4 1.263(5) .
O4 N4 1.257(5) .
N4 O5 1.227(6) .
C20 C21 1.532(6) 7_566
C21 C20 1.532(6) 7_566
