#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:53:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179941 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/36/7023611.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_7023611
loop_
_publ_author_name
'Guo, Xiang-Guang'
'Yang, Wen-Bin'
'Wu, Xiao-Yuan'
'Zhang, Qi-Kai'
'Lin, Lang'
'Yu, Rongmin'
'Chen, Hui-Fen'
'Lu, Can-Zhong'
_publ_section_title
;
 Auxiliary ligand-directed synthesis of a series of Cd(ii)/Co(ii)
 coordination polymers with methylenebis(3,5-dimethylpyrazole): syntheses,
 crystal structures, and properties.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15106
_journal_page_last               15112
_journal_paper_doi               10.1039/c3dt51574e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C20 H20 Co N4 O6'
_chemical_formula_weight         471.33
_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                 90.796(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5843(6)
_cell_length_b                   16.1917(13)
_cell_length_c                   15.2083(13)
_cell_measurement_reflns_used    5790
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      2.3727
_cell_volume                     2113.7(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'SCXmini CCD'
_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  0.0328
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13339
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.9042
_exptl_absorpt_correction_T_min  0.8542
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0036(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         3675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0665P)²+1.7482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                3485
_reflns_number_total             3675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51574e.txt
_cod_data_source_block           a
_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               7023611
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
Co1 Co -0.00798(4) 0.10525(2) 0.21626(2) 0.02755(16) Uani 1 1 d .
O1 O 0.2126(3) 0.25706(14) 0.22873(13) 0.0485(6) Uani 1 1 d .
N1 N -0.1786(2) 0.53334(14) 0.22719(15) 0.0345(5) Uani 1 1 d .
H1A H -0.1265 0.5609 0.2660 0.041 Uiso 1 1 calc R
O2 O -0.1309(3) 0.27547(13) 0.58878(13) 0.0437(5) Uani 1 1 d .
N2 N -0.0143(3) 0.19415(14) 0.05227(14) 0.0320(5) Uani 1 1 d .
H2A H 0.0458 0.1566 0.0316 0.038 Uiso 1 1 calc R
N3 N -0.3368(2) 0.53518(14) 0.21883(15) 0.0321(5) Uani 1 1 d .
O3 O -0.0218(2) 0.38333(13) 0.65652(13) 0.0420(5) Uani 1 1 d .
N4 N -0.0893(3) 0.18828(14) 0.13004(14) 0.0313(5) Uani 1 1 d .
O4 O 0.0732(2) 0.17217(12) 0.31292(13) 0.0408(5) Uani 1 1 d .
O5 O 0.3301(3) 0.56270(13) 0.47579(14) 0.0476(6) Uani 1 1 d .
O6 O 0.3821(2) 0.52232(12) 0.33891(13) 0.0426(5) Uani 1 1 d .
C20 C 0.1459(3) 0.23967(17) 0.29750(17) 0.0318(6) Uani 1 1 d .
C19 C -0.2338(3) 0.45049(16) 0.11733(17) 0.0299(6) Uani 1 1 d .
C18 C -0.1704(3) 0.25901(16) 0.13864(17) 0.0304(6) Uani 1 1 d .
C17 C 0.2299(3) 0.43518(16) 0.42546(16) 0.0291(5) Uani 1 1 d .
C16 C 0.1423(3) 0.30306(16) 0.36943(16) 0.0275(5) Uani 1 1 d .
C15 C 0.2296(3) 0.37510(16) 0.36060(17) 0.0295(5) Uani 1 1 d .
H15A H 0.2885 0.3830 0.3104 0.035 Uiso 1 1 calc R
C14 C 0.1427(3) 0.42266(17) 0.50133(17) 0.0295(5) Uani 1 1 d .
H14A H 0.1437 0.4621 0.5458 0.035 Uiso 1 1 calc R
C13 C -0.1470(3) 0.30939(16) 0.06448(17) 0.0297(6) Uani 1 1 d .
C12 C 0.0530(3) 0.29233(16) 0.44455(16) 0.0288(5) Uani 1 1 d .
H12A H -0.0081 0.2452 0.4505 0.035 Uiso 1 1 calc R
C11 C -0.1140(3) 0.48324(17) 0.16738(18) 0.0330(6) Uani 1 1 d .
C10 C -0.0358(3) 0.33923(17) 0.59234(17) 0.0320(6) Uani 1 1 d .
C9 C -0.2206(4) 0.39066(17) 0.0423(2) 0.0421(7) Uani 1 1 d .
H9A H -0.1605 0.4166 -0.0037 0.051 Uiso 1 1 calc R
H9B H -0.3242 0.3804 0.0185 0.051 Uiso 1 1 calc R
C8 C 0.3209(3) 0.51371(17) 0.41449(18) 0.0332(6) Uani 1 1 d .
C7 C -0.0456(3) 0.26588(17) 0.01185(17) 0.0333(6) Uani 1 1 d .
C6 C -0.2639(4) 0.27384(19) 0.2193(2) 0.0443(7) Uani 1 1 d .
H6A H -0.2556 0.2268 0.2576 0.066 Uiso 1 1 calc R
H6B H -0.3712 0.2822 0.2029 0.066 Uiso 1 1 calc R
H6C H -0.2252 0.3220 0.2493 0.066 Uiso 1 1 calc R
C5 C 0.0547(3) 0.35118(16) 0.51001(16) 0.0284(5) Uani 1 1 d .
C4 C -0.3703(3) 0.48423(16) 0.15151(17) 0.0311(6) Uani 1 1 d .
C3 C -0.5350(3) 0.4684(2) 0.1251(2) 0.0463(7) Uani 1 1 d .
H3A H -0.6027 0.5010 0.1609 0.069 Uiso 1 1 calc R
H3B H -0.5584 0.4109 0.1329 0.069 Uiso 1 1 calc R
H3C H -0.5503 0.4831 0.0644 0.069 Uiso 1 1 calc R
C2 C 0.0273(4) 0.2861(2) -0.0742(2) 0.0504(8) Uani 1 1 d .
H2B H 0.0923 0.2411 -0.0921 0.076 Uiso 1 1 calc R
H2C H 0.0892 0.3352 -0.0680 0.076 Uiso 1 1 calc R
H2D H -0.0529 0.2951 -0.1178 0.076 Uiso 1 1 calc R
C1 C 0.0580(3) 0.4697(2) 0.1648(2) 0.0527(8) Uani 1 1 d .
H1B H 0.1081 0.5026 0.2094 0.079 Uiso 1 1 calc R
H1C H 0.0960 0.4854 0.1081 0.079 Uiso 1 1 calc R
H1D H 0.0804 0.4124 0.1752 0.079 Uiso 1 1 calc R
H2E H -0.190(6) 0.281(3) 0.638(4) 0.108(17) Uiso 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
O6 Co1 O4 121.36(9) 2_545 .
O6 Co1 N4 112.14(9) 2_545 .
O4 Co1 N4 103.84(9) . .
O6 Co1 N3 101.50(9) 2_545 2_445
O4 Co1 N3 100.10(9) . 2_445
N4 Co1 N3 118.20(9) . 2_445
C11 N1 N3 111.7(2) . .
C7 N2 N4 111.5(2) . .
C4 N3 N1 105.1(2) . .
C4 N3 Co1 125.64(17) . 2_455
N1 N3 Co1 129.09(17) . 2_455
C18 N4 N2 106.1(2) . .
C18 N4 Co1 133.22(18) . .
N2 N4 Co1 116.96(16) . .
C20 O4 Co1 120.43(17) . .
C8 O6 Co1 135.14(18) . 2
O1 C20 O4 125.7(3) . .
O1 C20 C16 118.5(2) . .
O4 C20 C16 115.8(2) . .
C11 C19 C4 105.5(2) . .
C11 C19 C9 127.2(2) . .
C4 C19 C9 127.3(3) . .
N4 C18 C13 109.5(2) . .
N4 C18 C6 120.0(2) . .
C13 C18 C6 130.4(2) . .
C15 C17 C14 119.3(2) . .
C15 C17 C8 120.7(2) . .
C14 C17 C8 119.9(2) . .
C15 C16 C12 119.0(2) . .
C15 C16 C20 119.0(2) . .
C12 C16 C20 121.9(2) . .
C16 C15 C17 121.0(2) . .
C5 C14 C17 119.8(2) . .
C7 C13 C18 105.5(2) . .
C7 C13 C9 125.8(2) . .
C18 C13 C9 128.7(2) . .
C5 C12 C16 120.3(2) . .
N1 C11 C19 107.1(2) . .
N1 C11 C1 121.6(3) . .
C19 C11 C1 131.3(3) . .
O3 C10 O2 123.3(2) . .
O3 C10 C5 123.4(2) . .
O2 C10 C5 113.3(2) . .
C19 C9 C13 115.6(2) . .
O5 C8 O6 126.2(2) . .
O5 C8 C17 119.4(2) . .
O6 C8 C17 114.4(2) . .
N2 C7 C13 107.5(2) . .
N2 C7 C2 120.5(2) . .
C13 C7 C2 132.0(3) . .
C12 C5 C14 120.5(2) . .
C12 C5 C10 121.0(2) . .
C14 C5 C10 118.5(2) . .
N3 C4 C19 110.6(2) . .
N3 C4 C3 120.3(2) . .
C19 C4 C3 129.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O6 1.9233(19) 2_545
Co1 O4 1.9475(19) .
Co1 N4 1.997(2) .
Co1 N3 2.018(2) 2_445
O1 C20 1.232(3) .
N1 C11 1.344(3) .
N1 N3 1.363(3) .
O2 C10 1.317(3) .
N2 C7 1.340(4) .
N2 N4 1.358(3) .
N3 C4 1.343(3) .
N3 Co1 2.018(2) 2_455
O3 C10 1.214(3) .
N4 C18 1.348(3) .
O4 C20 1.282(3) .
O5 C8 1.226(3) .
O6 C8 1.278(3) .
O6 Co1 1.9233(19) 2
C20 C16 1.501(4) .
C19 C11 1.378(4) .
C19 C4 1.399(3) .
C19 C9 1.503(4) .
C18 C13 1.409(4) .
C18 C6 1.495(4) .
C17 C15 1.385(4) .
C17 C14 1.399(3) .
C17 C8 1.503(3) .
C16 C15 1.394(4) .
C16 C12 1.396(3) .
C14 C5 1.389(4) .
C13 C7 1.383(4) .
C13 C9 1.497(4) .
C12 C5 1.378(4) .
C11 C1 1.493(4) .
C10 C5 1.496(3) .
C7 C2 1.495(4) .
C4 C3 1.487(4) .
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
N1 H1A O3 0.86 1.95 2.797(3) 170.5 3_566
N2 H2A O5 0.86 1.86 2.689(3) 161.2 2_545
O2 H2E O1 0.92(5) 1.73(5) 2.586(3) 153(5) 4_566
