#------------------------------------------------------------------------------
#$Date: 2015-08-08 04:07:29 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153096 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/08/7220816.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_7220816
loop_
_publ_author_name
'Dong, Ruo Ting'
'Ma, Zhao Ying'
'Chen, Li Xin'
'Huang, Lan Fen'
'Li, Qian Hong'
'Hu, Ming Yuan'
'Shen, Mo Yuan'
'Li, Chu Wen'
'Deng, Hong'
_publ_section_title
;
 Zinc and cadmium metal-directed coordination polymers: in situ flexible
 tetrazole ligand synthesis, structures, and properties
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5814
_journal_paper_doi               10.1039/C5CE00939A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C2.57 H7 Cd2 N4 O7.43 S'
_chemical_formula_sum            'C2.57 H7 Cd2 N4 O7.43 S'
_chemical_formula_weight         469.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-21 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   17.501(3)
_cell_length_b                   33.436(6)
_cell_length_c                   7.1042(12)
_cell_measurement_reflns_used    1872
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.44
_cell_volume                     4157.1(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω 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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5328
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    4.328
_exptl_absorpt_correction_T_max  0.428
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3549.8
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1872
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0228P)²+43.9670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                1783
_reflns_number_total             1872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00939a2.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 7220813--7220819.cif.'
_cod_original_cell_volume        4157.0(12)
_cod_database_code               7220816
_audit_block_doi                 10.5517/cc13xqnd
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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_group
C1 C 0.4550(3) 0.94913(17) 0.2625(18) 0.042(2) Uani 0.57(4) 1 d P 1
O1B O 0.4550(3) 0.94913(17) 0.2625(18) 0.042(2) Uani 0.43(4) 1 d P 2
C2 C 0.5335(3) 0.92689(17) 0.2609(13) 0.0266(12) Uani 1 1 d . .
H2A H 0.5652 0.9380 0.1618 0.032 Uiso 1 1 calc R 1
H2B H 0.5593 0.9316 0.3799 0.032 Uiso 1 1 calc R 1
C3 C 0.5256(4) 0.8823(2) 0.2305(14) 0.043(2) Uani 1 1 d . .
H3A H 0.4992 0.8775 0.1126 0.052 Uiso 1 1 calc R .
H3B H 0.5760 0.8704 0.2213 0.052 Uiso 1 1 calc R .
Cd1 Cd 0.25134(2) 1.001973(14) 0.5092(3) 0.02075(11) Uani 1 1 d . .
Cd2 Cd 0.42669(2) 0.959753(12) 0.76084(9) 0.02072(11) Uani 1 1 d . .
N1 N 0.4202(4) 0.95861(17) 0.4162(14) 0.023(2) Uani 1 1 d . .
N2 N 0.3543(4) 0.9746(2) 0.3504(9) 0.0258(7) Uani 1 1 d . .
N3 N 0.3543(4) 0.9733(2) 0.1685(9) 0.0258(7) Uani 1 1 d . .
N4 N 0.4200(4) 0.95718(17) 0.1060(13) 0.0196(18) Uani 1 1 d . .
O2 O 0.4850(4) 0.8637(2) 0.3777(10) 0.0616(18) Uani 1 1 d . .
H2 H 0.5081 0.8669 0.4771 0.092 Uiso 1 1 calc R .
O7 O 0.20252(19) 1.03378(11) 0.2564(11) 0.0213(8) Uani 1 1 d . .
O8 O 0.4242(3) 0.89367(13) 0.7463(15) 0.0502(14) Uani 1 1 d . .
H8A H 0.4167 0.8703 0.7025 0.060 Uiso 1 1 d R .
H8B H 0.4428 0.8911 0.8562 0.060 Uiso 1 1 d R .
O4 O 0.1708(4) 0.94684(16) 0.0950(7) 0.0335(13) Uani 1 1 d . .
O3 O 0.1685(3) 0.94981(15) 0.4344(7) 0.0307(12) Uani 1 1 d . .
O6 O 0.0925(2) 0.90097(12) 0.2691(10) 0.0333(10) Uani 1 1 d . .
O5 O 0.0582(2) 0.97067(11) 0.2607(13) 0.0274(9) Uani 1 1 d . .
S1 S 0.12326(7) 0.94130(4) 0.2641(3) 0.0208(3) 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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N1 C1 N4 116.8(6) . .
N1 C1 C2 122.5(10) . .
N4 C1 C2 120.5(10) . .
C3 C2 C1 112.9(5) . .
O2 C3 C2 112.0(7) . .
O7 Cd1 O4 94.92(17) . 10_575
O7 Cd1 O7 176.34(15) . 10_575
O4 Cd1 O7 88.61(18) 10_575 10_575
O7 Cd1 N2 95.4(2) . .
O4 Cd1 N2 87.8(2) 10_575 .
O7 Cd1 N2 83.8(2) 10_575 .
O7 Cd1 N3 85.3(2) . 10_575
O4 Cd1 N3 94.5(2) 10_575 10_575
O7 Cd1 N3 95.4(2) 10_575 10_575
N2 Cd1 N3 177.5(3) . 10_575
O7 Cd1 O3 86.31(18) . .
O4 Cd1 O3 177.4(3) 10_575 .
O7 Cd1 O3 90.21(17) 10_575 .
N2 Cd1 O3 94.4(2) . .
N3 Cd1 O3 83.2(2) 10_575 .
O8 Cd2 O7 94.28(17) . 10_575
O8 Cd2 O5 100.13(17) . 9
O7 Cd2 O5 165.51(13) 10_575 9
O8 Cd2 O5 174.0(2) . 10_575
O7 Cd2 O5 91.01(13) 10_575 10_575
O5 Cd2 O5 74.53(14) 9 10_575
O8 Cd2 N1 86.4(3) . .
O7 Cd2 N1 86.7(2) 10_575 .
O5 Cd2 N1 92.7(3) 9 .
O5 Cd2 N1 91.2(3) 10_575 .
O8 Cd2 N4 90.6(3) . 1_556
O7 Cd2 N4 88.3(2) 10_575 1_556
O5 Cd2 N4 93.0(3) 9 1_556
O5 Cd2 N4 92.3(3) 10_575 1_556
N1 Cd2 N4 173.88(15) . 1_556
C1 N1 N2 101.9(8) . .
C1 N1 Cd2 145.9(6) . .
N2 N1 Cd2 112.2(6) . .
N3 N2 N1 109.3(8) . .
N3 N2 Cd1 120.1(6) . .
N1 N2 Cd1 130.6(6) . .
N2 N3 N4 110.1(7) . .
N2 N3 Cd1 118.4(6) . 10_574
N4 N3 Cd1 131.5(6) . 10_574
C1 N4 N3 101.8(8) . .
C1 N4 Cd2 147.1(6) . 1_554
N3 N4 Cd2 110.9(5) . 1_554
Cd1 O7 Cd2 114.3(3) . 10_574
Cd1 O7 Cd1 103.45(14) . 10_574
Cd2 O7 Cd1 114.5(3) 10_574 10_574
S1 O4 Cd1 130.7(3) . 10_574
S1 O3 Cd1 131.8(3) . .
S1 O5 Cd2 130.2(2) . 9_454
S1 O5 Cd2 124.3(2) . 10_574
Cd2 O5 Cd2 105.47(14) 9_454 10_574
O6 S1 O4 110.3(3) . .
O6 S1 O3 111.0(4) . .
O4 S1 O3 110.0(2) . .
O6 S1 O5 109.0(2) . .
O4 S1 O5 109.4(4) . .
O3 S1 O5 107.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.290(15) .
C1 N4 1.297(15) .
C1 C2 1.563(8) .
C2 C3 1.514(9) .
C3 O2 1.408(10) .
Cd1 O7 2.255(7) .
Cd1 O4 2.271(5) 10_575
Cd1 O7 2.273(6) 10_575
Cd1 N2 2.315(7) .
Cd1 N3 2.320(7) 10_575
Cd1 O3 2.329(5) .
Cd2 O8 2.212(5) .
Cd2 O7 2.272(3) 10_575
Cd2 O5 2.331(4) 9
Cd2 O5 2.341(4) 10_575
Cd2 N1 2.451(10) .
Cd2 N4 2.456(9) 1_556
N1 N2 1.355(9) .
N2 N3 1.293(6) .
N3 N4 1.345(9) .
N3 Cd1 2.320(7) 10_574
N4 Cd2 2.456(9) 1_554
O7 Cd2 2.272(3) 10_574
O7 Cd1 2.273(6) 10_574
O4 S1 1.473(5) .
O4 Cd1 2.271(5) 10_574
O3 S1 1.474(5) .
O6 S1 1.453(4) .
O5 S1 1.503(4) .
O5 Cd2 2.331(4) 9_454
O5 Cd2 2.341(4) 10_574
