#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:53:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179941 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/36/7023609.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_7023609
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            'C19 H22 Co N4 O6'
_chemical_formula_weight         461.34
_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                 99.875(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3835(11)
_cell_length_b                   10.2910(6)
_cell_length_c                   16.6384(13)
_cell_measurement_reflns_used    5057
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.2453
_cell_volume                     2089.0(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15995
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.8740
_exptl_absorpt_correction_T_min  0.8461
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0101(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0603
_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)+(0.0803P)²+2.9262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1681
_reflns_number_gt                4191
_reflns_number_total             4724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51574e.txt
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      p21/n
_cod_database_code               7023609
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 0.33881(3) 0.98767(4) 0.19606(2) 0.02887(17) Uani 1 1 d .
N4 N 0.7406(2) 0.7344(3) 0.59671(16) 0.0386(6) Uani 1 1 d .
H4A H 0.7321 0.7690 0.6423 0.046 Uiso 1 1 calc R
C3 C 0.4937(3) 0.7130(3) 0.3633(2) 0.0375(7) Uani 1 1 d .
C14 C 0.0954(3) 0.9721(3) 0.3282(2) 0.0330(7) Uani 1 1 d .
C10 C 0.7882(2) 0.6009(3) 0.51073(18) 0.0333(7) Uani 1 1 d .
C9 C 0.7037(3) 0.7872(4) 0.5239(2) 0.0415(8) Uani 1 1 d .
C8 C 0.8383(4) 0.4855(4) 0.4779(2) 0.0555(11) Uani 1 1 d .
H8A H 0.8718 0.4314 0.5223 0.083 Uiso 1 1 calc R
H8B H 0.8929 0.5135 0.4471 0.083 Uiso 1 1 calc R
H8C H 0.7826 0.4372 0.4432 0.083 Uiso 1 1 calc R
N2 N 0.4125(2) 0.7848(3) 0.32209(17) 0.0361(6) Uani 1 1 d .
H2A H 0.3445 0.7740 0.3252 0.043 Uiso 1 1 calc R
C17 C -0.0494(3) 1.0856(4) 0.3790(3) 0.0532(10) Uani 1 1 d .
H17A H -0.0872 1.1621 0.3849 0.064 Uiso 1 1 calc R
N1 N 0.4490(2) 0.8763(3) 0.27504(15) 0.0324(6) Uani 1 1 d .
C13 C -0.0253(3) 0.8583(4) 0.4030(2) 0.0441(8) Uani 1 1 d .
H13A H -0.0467 0.7820 0.4258 0.053 Uiso 1 1 calc R
C12 C 0.0629(3) 0.8561(3) 0.36082(19) 0.0330(7) Uani 1 1 d .
C2 C 0.5902(2) 0.7609(3) 0.34342(18) 0.0346(7) Uani 1 1 d .
C16 C 0.0388(3) 1.0861(4) 0.3377(2) 0.0428(8) Uani 1 1 d .
H16A H 0.0602 1.1633 0.3161 0.051 Uiso 1 1 calc R
C1 C 0.5588(3) 0.8624(3) 0.28847(19) 0.0344(7) Uani 1 1 d .
C7 C 0.7314(2) 0.7027(3) 0.46590(18) 0.0341(7) Uani 1 1 d .
N3 N 0.7930(2) 0.6203(3) 0.59061(15) 0.0346(6) Uani 1 1 d .
C15 C -0.0806(3) 0.9713(4) 0.4113(3) 0.0523(10) Uani 1 1 d .
H15A H -0.1397 0.9709 0.4391 0.063 Uiso 1 1 calc R
C5 C 0.6318(3) 0.9470(5) 0.2475(3) 0.0569(11) Uani 1 1 d .
H5A H 0.5880 1.0094 0.2134 0.085 Uiso 1 1 calc R
H5B H 0.6711 0.8942 0.2147 0.085 Uiso 1 1 calc R
H5C H 0.6829 0.9917 0.2881 0.085 Uiso 1 1 calc R
C6 C 0.7041(3) 0.7124(4) 0.3741(2) 0.0431(8) Uani 1 1 d .
H6A H 0.7562 0.7703 0.3552 0.052 Uiso 1 1 calc R
H6B H 0.7124 0.6272 0.3509 0.052 Uiso 1 1 calc R
C4 C 0.4731(3) 0.6044(4) 0.4179(3) 0.0588(11) Uani 1 1 d .
H4B H 0.3958 0.5974 0.4181 0.088 Uiso 1 1 calc R
H4C H 0.5107 0.6213 0.4723 0.088 Uiso 1 1 calc R
H4D H 0.4995 0.5245 0.3986 0.088 Uiso 1 1 calc R
C11 C 0.6437(4) 0.9133(4) 0.5181(3) 0.0652(13) Uani 1 1 d .
H11A H 0.6397 0.9442 0.5719 0.098 Uiso 1 1 calc R
H11B H 0.5710 0.9012 0.4881 0.098 Uiso 1 1 calc R
H11C H 0.6819 0.9757 0.4905 0.098 Uiso 1 1 calc R
O4 O 0.20305(19) 0.8713(2) 0.24092(14) 0.0378(5) Uani 1 1 d .
O3 O 0.0642(2) 0.6361(2) 0.32172(16) 0.0422(6) Uani 1 1 d .
O2 O 0.2401(2) 1.0734(2) 0.27164(15) 0.0404(6) Uani 1 1 d .
O1 O 0.21993(19) 0.7172(3) 0.38675(16) 0.0464(6) Uani 1 1 d .
C19 C 0.1841(3) 0.9723(3) 0.27790(19) 0.0326(7) Uani 1 1 d .
C18 C 0.1223(3) 0.7298(3) 0.35576(19) 0.0337(7) Uani 1 1 d .
O1W O 0.2852(8) 0.8039(10) 0.5607(7) 0.280(6) Uani 1 1 d .
H1WC H 0.2753 0.7744 0.5123 0.336 Uiso 1 1 d R
H1WD H 0.3484 0.7808 0.5849 0.336 Uiso 1 1 d R
O2WA O 0.4898(8) 0.7524(9) 0.6554(6) 0.189(4) Uiso 0.85 1 d P
O2WB O 0.396(4) 0.688(4) 0.684(3) 0.142(14) Uiso 0.15 1 d P
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
O3 Co1 N1 99.78(10) 2 .
O3 Co1 N3 111.68(11) 2 4_575
N1 Co1 N3 107.19(11) . 4_575
O3 Co1 O2 101.22(10) 2 .
N1 Co1 O2 103.96(10) . .
N3 Co1 O2 129.15(10) 4_575 .
O3 Co1 O4 160.39(10) 2 .
N1 Co1 O4 86.83(9) . .
N3 Co1 O4 83.44(9) 4_575 .
O2 Co1 O4 59.18(9) . .
C9 N4 N3 112.3(3) . .
N2 C3 C2 106.5(3) . .
N2 C3 C4 122.3(3) . .
C2 C3 C4 131.2(3) . .
C16 C14 C12 119.5(3) . .
C16 C14 C19 119.8(3) . .
C12 C14 C19 120.5(3) . .
N3 C10 C7 110.5(3) . .
N3 C10 C8 122.4(3) . .
C7 C10 C8 127.1(3) . .
N4 C9 C7 106.8(3) . .
N4 C9 C11 120.1(3) . .
C7 C9 C11 133.0(3) . .
C3 N2 N1 112.6(3) . .
C15 C17 C16 119.6(3) . .
C1 N1 N2 105.0(2) . .
C1 N1 Co1 134.5(2) . .
N2 N1 Co1 120.25(19) . .
C15 C13 C12 120.9(3) . .
C14 C12 C13 118.9(3) . .
C14 C12 C18 122.7(3) . .
C13 C12 C18 118.3(3) . .
C3 C2 C1 105.5(3) . .
C3 C2 C6 126.8(3) . .
C1 C2 C6 127.7(3) . .
C17 C16 C14 120.6(3) . .
N1 C1 C2 110.3(3) . .
N1 C1 C5 122.2(3) . .
C2 C1 C5 127.5(3) . .
C9 C7 C10 105.1(3) . .
C9 C7 C6 128.6(3) . .
C10 C7 C6 126.3(3) . .
C10 N3 N4 105.3(3) . .
C10 N3 Co1 136.2(2) . 4_676
N4 N3 Co1 117.8(2) . 4_676
C13 C15 C17 120.5(3) . .
C2 C6 C7 113.6(3) . .
C19 O4 Co1 86.35(19) . .
C18 O3 Co1 109.7(2) . 2_545
C19 O2 Co1 95.0(2) . .
O4 C19 O2 119.4(3) . .
O4 C19 C14 119.6(3) . .
O2 C19 C14 121.0(3) . .
O1 C18 O3 122.8(3) . .
O1 C18 C12 121.3(3) . .
O3 C18 C12 115.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 1.996(2) 2
Co1 N1 2.071(3) .
Co1 N3 2.072(3) 4_575
Co1 O2 2.093(2) .
Co1 O4 2.291(2) .
N4 C9 1.335(4) .
N4 N3 1.353(4) .
C3 N2 1.339(4) .
C3 C2 1.384(5) .
C3 C4 1.490(5) .
C14 C16 1.389(5) .
C14 C12 1.398(5) .
C14 C19 1.491(5) .
C10 N3 1.335(4) .
C10 C7 1.403(4) .
C10 C8 1.486(5) .
C9 C7 1.385(5) .
C9 C11 1.489(5) .
N2 N1 1.351(4) .
C17 C15 1.376(6) .
C17 C16 1.386(5) .
N1 C1 1.346(4) .
C13 C15 1.369(5) .
C13 C12 1.396(5) .
C12 C18 1.503(4) .
C2 C1 1.399(4) .
C2 C6 1.501(4) .
C1 C5 1.501(5) .
C7 C6 1.509(4) .
N3 Co1 2.072(3) 4_676
O4 C19 1.250(4) .
O3 C18 1.276(4) .
O3 Co1 1.996(2) 2_545
O2 C19 1.265(4) .
O1 C18 1.238(4) .
O2WA O2WB 1.49(4) .
