#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/36/7023607.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_7023607
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 H20.2 Cd N4 O4.1'
_chemical_formula_weight         482.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.223(4)
_cell_angle_beta                 109.450(5)
_cell_angle_gamma                96.942(6)
_cell_formula_units_Z            2
_cell_length_a                   9.8799(16)
_cell_length_b                   10.0359(15)
_cell_length_c                   12.070(2)
_cell_measurement_reflns_used    2308
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      2.1342
_cell_volume                     1073.0(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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6994
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.8338
_exptl_absorpt_correction_T_min  0.7946
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.156
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.345
_refine_ls_extinction_coef       0.064(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0712
_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)+(0.1247P)²+1.8502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.2166
_reflns_number_gt                3115
_reflns_number_total             3724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51574e.txt
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C19 H20.20 Cd N4 O4.10'
_cod_database_code               7023607
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cd1 Cd 0.42531(6) 0.02040(6) 0.33564(5) 0.0511(3) Uani 1 1 d .
O4 O 0.3733(7) 0.8742(6) 0.4343(6) 0.0573(15) Uani 1 1 d .
O3 O 0.3993(7) 0.2384(6) 0.3451(6) 0.0601(15) Uani 1 1 d .
N4 N 0.2536(9) -0.0613(8) 0.1307(7) 0.0575(18) Uani 1 1 d .
O2 O 0.3761(9) 0.7127(7) 0.2768(6) 0.0755(19) Uani 1 1 d .
N3 N 0.2097(9) -0.2032(8) 0.0788(7) 0.0618(19) Uani 1 1 d .
H3D H 0.2281 -0.2624 0.1205 0.074 Uiso 1 1 calc R
O1 O 0.2864(8) 0.1673(6) 0.4578(6) 0.0671(17) Uani 1 1 d .
N2 N 0.3707(7) -0.0027(7) -0.2929(6) 0.0528(16) Uani 1 1 d .
C19 C 0.3533(9) 0.7464(8) 0.3738(8) 0.0518(19) Uani 1 1 d .
C18 C 0.3294(8) 0.5016(8) 0.3922(7) 0.0445(17) Uani 1 1 d .
H18A H 0.3768 0.4805 0.3376 0.053 Uiso 1 1 calc R
N1 N 0.2729(8) 0.0730(7) -0.3400(6) 0.0574(18) Uani 1 1 d .
H1D H 0.2865 0.1291 -0.3814 0.069 Uiso 1 1 calc R
C17 C 0.1364(11) -0.2412(10) -0.0413(8) 0.062(2) Uani 1 1 d .
C16 C 0.2881(8) 0.3989(8) 0.4423(7) 0.0449(17) Uani 1 1 d .
C15 C 0.1698(9) -0.0430(9) -0.2460(8) 0.0525(19) Uani 1 1 d .
C14 C 0.2006(9) -0.0109(9) 0.0352(8) 0.055(2) Uani 1 1 d .
C13 C 0.1547(10) 0.0493(9) -0.3142(8) 0.058(2) Uani 1 1 d .
C12 C 0.3255(9) 0.2602(8) 0.4133(7) 0.0505(19) Uani 1 1 d .
C11 C 0.3011(9) 0.6355(8) 0.4222(7) 0.0470(17) Uani 1 1 d .
C10 C 0.2123(11) 0.4309(9) 0.5203(9) 0.062(2) Uani 1 1 d .
H10A H 0.1829 0.3638 0.5542 0.074 Uiso 1 1 calc R
C9 C 0.0594(10) -0.1036(11) -0.1990(8) 0.061(2) Uani 1 1 d .
H9A H -0.0098 -0.0430 -0.1976 0.074 Uiso 1 1 calc R
H9B H 0.0046 -0.1944 -0.2557 0.074 Uiso 1 1 calc R
C8 C 0.0314(12) 0.1291(13) -0.3521(12) 0.086(3) Uani 1 1 d .
H8A H 0.0531 0.1862 -0.4004 0.129 Uiso 1 1 calc R
H8B H 0.0246 0.1877 -0.2799 0.129 Uiso 1 1 calc R
H8C H -0.0603 0.0634 -0.3994 0.129 Uiso 1 1 calc R
C7 C 0.2263(9) 0.6653(9) 0.5011(8) 0.056(2) Uani 1 1 d .
H7A H 0.2076 0.7543 0.5222 0.068 Uiso 1 1 calc R
C6 C 0.3086(9) -0.0712(9) -0.2330(7) 0.0506(19) Uani 1 1 d .
C5 C 0.1802(11) 0.5644(9) 0.5479(9) 0.067(3) Uani 1 1 d .
H5A H 0.1272 0.5843 0.5982 0.081 Uiso 1 1 calc R
C4 C 0.1273(9) -0.1204(10) -0.0737(8) 0.059(2) Uani 1 1 d .
C3 C 0.3896(11) -0.1652(11) -0.1680(9) 0.070(3) Uani 1 1 d .
H3A H 0.4830 -0.1614 -0.1766 0.105 Uiso 1 1 calc R
H3B H 0.3331 -0.2597 -0.2032 0.105 Uiso 1 1 calc R
H3C H 0.4046 -0.1347 -0.0826 0.105 Uiso 1 1 calc R
C2 C 0.2182(11) 0.1423(10) 0.0480(9) 0.063(2) Uani 1 1 d .
H2A H 0.2851 0.1941 0.1293 0.094 Uiso 1 1 calc R
H2B H 0.1245 0.1675 0.0337 0.094 Uiso 1 1 calc R
H2C H 0.2564 0.1639 -0.0108 0.094 Uiso 1 1 calc R
C1 C 0.0770(15) -0.3930(12) -0.1117(11) 0.098(4) Uani 1 1 d .
H1A H 0.1073 -0.4497 -0.0576 0.146 Uiso 1 1 calc R
H1B H 0.1139 -0.4155 -0.1763 0.146 Uiso 1 1 calc R
H1C H -0.0284 -0.4110 -0.1464 0.146 Uiso 1 1 calc R
O1W O 0.552(8) 0.543(8) 0.161(7) 0.079(19) Uiso 0.10 1 d P
H1WC H 0.4946 0.5848 0.1879 0.095 Uiso 0.10 1 d PR
H1WD H 0.5152 0.5171 0.0835 0.095 Uiso 0.10 1 d PR
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'
Cd Cd -0.8075 1.2024 '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
O4 Cd1 O3 132.3(2) 1_545 .
O4 Cd1 N2 114.4(2) 1_545 2_655
O3 Cd1 N2 105.8(2) . 2_655
O4 Cd1 N4 107.6(2) 1_545 .
O3 Cd1 N4 91.1(2) . .
N2 Cd1 N4 97.1(2) 2_655 .
O4 Cd1 O4 75.6(2) 1_545 2_666
O3 Cd1 O4 86.5(2) . 2_666
N2 Cd1 O4 81.6(2) 2_655 2_666
N4 Cd1 O4 176.83(19) . 2_666
C19 O4 Cd1 112.1(5) . 1_565
C12 O3 Cd1 103.1(5) . .
C14 N4 N3 103.1(7) . .
C14 N4 Cd1 138.3(6) . .
N3 N4 Cd1 117.2(5) . .
C17 N3 N4 113.8(7) . .
C6 N2 N1 104.8(6) . .
C6 N2 Cd1 130.8(5) . 2_655
N1 N2 Cd1 124.0(5) . 2_655
O2 C19 O4 122.2(7) . .
O2 C19 C11 119.6(7) . .
O4 C19 C11 118.2(7) . .
C16 C18 C11 121.5(7) . .
C13 N1 N2 111.2(7) . .
N3 C17 C4 106.2(8) . .
N3 C17 C1 120.6(9) . .
C4 C17 C1 133.1(9) . .
C10 C16 C18 118.4(7) . .
C10 C16 C12 121.3(7) . .
C18 C16 C12 120.3(7) . .
C13 C15 C6 103.9(7) . .
C13 C15 C9 127.7(8) . .
C6 C15 C9 128.4(8) . .
N4 C14 C4 110.8(8) . .
N4 C14 C2 122.7(8) . .
C4 C14 C2 126.5(8) . .
N1 C13 C15 109.3(7) . .
N1 C13 C8 120.8(8) . .
C15 C13 C8 129.8(8) . .
O1 C12 O3 121.4(7) . .
O1 C12 C16 119.9(8) . .
O3 C12 C16 118.6(7) . .
C7 C11 C18 119.1(7) . .
C7 C11 C19 120.0(7) . .
C18 C11 C19 120.9(7) . .
C16 C10 C5 120.2(8) . .
C4 C9 C15 113.7(7) . .
C5 C7 C11 120.4(8) . .
N2 C6 C15 110.8(7) . .
N2 C6 C3 118.8(7) . .
C15 C6 C3 130.3(7) . .
C7 C5 C10 120.4(8) . .
C17 C4 C14 106.0(8) . .
C17 C4 C9 128.2(9) . .
C14 C4 C9 125.7(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.204(5) 1_545
Cd1 O3 2.215(5) .
Cd1 N2 2.257(6) 2_655
Cd1 N4 2.369(7) .
Cd1 O4 2.694(6) 2_666
O4 C19 1.277(10) .
O4 Cd1 2.204(5) 1_565
O3 C12 1.271(10) .
N4 C14 1.336(10) .
N4 N3 1.368(10) .
O2 C19 1.244(10) .
N3 C17 1.324(11) .
O1 C12 1.259(10) .
N2 C6 1.340(10) .
N2 N1 1.358(9) .
N2 Cd1 2.257(6) 2_655
C19 C11 1.485(11) .
C18 C16 1.393(10) .
C18 C11 1.397(10) .
N1 C13 1.314(11) .
C17 C4 1.360(13) .
C17 C1 1.499(14) .
C16 C10 1.393(11) .
C16 C12 1.478(11) .
C15 C13 1.363(11) .
C15 C6 1.399(11) .
C15 C9 1.514(11) .
C14 C4 1.405(13) .
C14 C2 1.492(12) .
C13 C8 1.538(12) .
C11 C7 1.391(11) .
C10 C5 1.405(12) .
C9 C4 1.495(12) .
C7 C5 1.369(12) .
C6 C3 1.500(11) .
