#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:01:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180000 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/94/7029427.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_7029427
loop_
_publ_author_name
'Jia, Hong-Li'
'Shi, Zhan'
'Yang, Qing-Feng'
'Yu, Jie-Hui'
'Xu, Ji-Qing'
_publ_section_title
;
 New hybrid Cd(ii) compounds: synthesis and structural characterization.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5806
_journal_page_last               5814
_journal_paper_doi               10.1039/c3dt53020e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C20 H18 Br4 Cd Cl0 N4 O0 S4'
_chemical_formula_weight         874.66
_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                95.118(4)
_cell_angle_beta                 99.093(4)
_cell_angle_gamma                117.228(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3666(5)
_cell_length_b                   9.4698(6)
_cell_length_c                   18.8322(11)
_cell_measurement_reflns_used    895
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.1519
_cell_measurement_theta_min      2.5067
_cell_volume                     1441.62(16)
_computing_cell_refinement       'Bruker SMAR'
_computing_data_collection       'Bruker SMAR'
_computing_data_reduction        'Bruker SMAR'
_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_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6962
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    6.607
_exptl_absorpt_correction_T_max  0.552
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0150P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0531
_reflns_number_gt                3050
_reflns_number_total             4123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53020e.txt
_cod_data_source_block           2
_cod_original_cell_volume        1441.62(15)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7029427
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 0.25214(4) 0.73906(4) 0.244432(19) 0.04611(12) Uani 1 1 d .
Br1 Br -0.00979(6) 0.61196(7) 0.29698(3) 0.06036(17) Uani 1 1 d .
Br2 Br 0.42475(6) 1.04564(6) 0.29094(3) 0.05795(16) Uani 1 1 d .
Br3 Br 0.44240(6) 0.61497(7) 0.28034(3) 0.06028(17) Uani 1 1 d .
Br4 Br 0.13738(6) 0.68657(6) 0.10372(3) 0.05233(15) Uani 1 1 d .
N1 N 0.4670(5) 1.3289(5) 0.4392(2) 0.0508(11) Uani 1 1 d .
N2 N 0.1451(5) 1.2021(6) 0.3773(2) 0.0587(12) Uani 1 1 d .
N3 N 0.1191(5) 0.9393(5) -0.0698(2) 0.0502(11) Uani 1 1 d .
N4 N 0.4095(5) 1.1253(5) 0.0258(2) 0.0475(11) Uani 1 1 d .
C1 C 0.5982(6) 1.4203(6) 0.4159(3) 0.0599(15) Uani 1 1 d .
H1B H 0.5862 1.4684 0.3761 0.072 Uiso 1 1 calc R
C2 C 0.7520(7) 1.4475(8) 0.4481(3) 0.080(2) Uani 1 1 d .
H2B H 0.8428 1.5103 0.4297 0.096 Uiso 1 1 calc R
C3 C 0.7696(7) 1.3803(9) 0.5082(4) 0.101(2) Uani 1 1 d .
H3B H 0.8739 1.4032 0.5332 0.121 Uiso 1 1 calc R
C4 C 0.6321(7) 1.2786(8) 0.5314(3) 0.0780(18) Uani 1 1 d .
H4B H 0.6404 1.2269 0.5703 0.094 Uiso 1 1 calc R
C5 C 0.4835(6) 1.2565(6) 0.4952(3) 0.0549(14) Uani 1 1 d .
C6 C 0.0717(7) 1.2734(7) 0.3393(3) 0.0705(17) Uani 1 1 d .
H6A H 0.1315 1.3830 0.3386 0.085 Uiso 1 1 calc R
C7 C -0.0890(6) 1.1890(7) 0.3017(4) 0.0791(19) Uani 1 1 d .
H7A H -0.1381 1.2402 0.2755 0.095 Uiso 1 1 calc R
C8 C -0.1757(6) 1.0295(8) 0.3031(3) 0.0751(18) Uani 1 1 d .
H8A H -0.2850 0.9702 0.2777 0.090 Uiso 1 1 calc R
C9 C -0.1015(6) 0.9549(7) 0.3425(3) 0.0630(16) Uani 1 1 d .
H9A H -0.1595 0.8450 0.3431 0.076 Uiso 1 1 calc R
C10 C 0.0595(6) 1.0457(7) 0.3808(3) 0.0510(14) Uani 1 1 d .
C11 C 0.0092(6) 0.7832(6) -0.0751(3) 0.0595(15) Uani 1 1 d .
H11A H 0.0346 0.7215 -0.0449 0.071 Uiso 1 1 calc R
C12 C -0.1412(6) 0.7123(7) -0.1246(3) 0.0623(16) Uani 1 1 d .
H12A H -0.2172 0.6048 -0.1270 0.075 Uiso 1 1 calc R
C13 C -0.1772(6) 0.8031(7) -0.1706(3) 0.0676(16) Uani 1 1 d .
H13A H -0.2782 0.7575 -0.2039 0.081 Uiso 1 1 calc R
C14 C -0.0628(6) 0.9609(7) -0.1667(3) 0.0596(15) Uani 1 1 d .
H14A H -0.0839 1.0231 -0.1980 0.072 Uiso 1 1 calc R
C15 C 0.0837(6) 1.0257(6) -0.1157(3) 0.0502(13) Uani 1 1 d .
C16 C 0.4519(6) 1.1233(6) 0.0967(3) 0.0584(15) Uani 1 1 d .
H16A H 0.3790 1.0409 0.1168 0.070 Uiso 1 1 calc R
C17 C 0.5972(6) 1.2369(7) 0.1403(3) 0.0647(16) Uani 1 1 d .
H17A H 0.6245 1.2326 0.1894 0.078 Uiso 1 1 calc R
C18 C 0.7032(6) 1.3586(7) 0.1101(3) 0.0634(16) Uani 1 1 d .
H18A H 0.8039 1.4381 0.1388 0.076 Uiso 1 1 calc R
C19 C 0.6599(6) 1.3628(6) 0.0372(3) 0.0534(14) Uani 1 1 d .
H19A H 0.7308 1.4446 0.0162 0.064 Uiso 1 1 calc R
C20 C 0.5104(6) 1.2442(6) -0.0038(3) 0.0458(13) Uani 1 1 d .
S1 S 0.30174(18) 1.13519(19) 0.52531(8) 0.0728(5) Uani 1 1 d .
S2 S 0.15822(17) 0.95902(17) 0.43509(8) 0.0648(4) Uani 1 1 d .
S3 S 0.22569(17) 1.23382(17) -0.10577(9) 0.0690(4) Uani 1 1 d .
S4 S 0.45037(16) 1.24207(18) -0.09817(7) 0.0617(4) Uani 1 1 d .
H4A H 0.286(6) 1.037(6) -0.012(3) 0.093(17) Uiso 1 1 d .
H2A H 0.275(9) 1.273(8) 0.404(4) 0.16(3) 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
Br2 Cd1 Br3 106.95(2)
Br2 Cd1 Br1 112.21(2)
Br3 Cd1 Br1 111.57(2)
Br2 Cd1 Br4 108.75(2)
Br3 Cd1 Br4 113.44(2)
Br1 Cd1 Br4 104.00(2)
C1 N1 C5 118.9(5)
C10 N2 C6 120.0(5)
C11 N3 C15 118.9(5)
C20 N4 C16 119.9(4)
N1 C1 C2 122.3(5)
C1 C2 C3 118.6(5)
C2 C3 C4 119.6(6)
C5 C4 C3 117.5(6)
N1 C5 C4 122.9(5)
N1 C5 S1 117.1(4)
C4 C5 S1 119.9(5)
N2 C6 C7 121.6(6)
C8 C7 C6 118.9(6)
C7 C8 C9 120.0(5)
C10 C9 C8 119.0(5)
N2 C10 C9 120.4(5)
N2 C10 S2 118.5(4)
C9 C10 S2 121.1(5)
N3 C11 C12 121.3(5)
C13 C12 C11 119.3(5)
C14 C13 C12 119.4(5)
C13 C14 C15 118.8(5)
N3 C15 C14 122.3(5)
N3 C15 S3 118.6(4)
C14 C15 S3 119.0(4)
N4 C16 C17 122.3(5)
C16 C17 C18 118.3(5)
C17 C18 C19 119.8(5)
C20 C19 C18 118.9(5)
N4 C20 C19 120.7(5)
N4 C20 S4 118.5(4)
C19 C20 S4 120.7(4)
C5 S1 S2 102.80(17)
C10 S2 S1 104.69(19)
C15 S3 S4 104.58(18)
C20 S4 S3 102.45(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cd1 Br2 2.5717(7)
Cd1 Br3 2.5868(7)
Cd1 Br1 2.5932(6)
Cd1 Br4 2.6077(6)
N1 C1 1.309(6)
N1 C5 1.334(6)
N2 C10 1.337(6)
N2 C6 1.340(6)
N3 C11 1.343(6)
N3 C15 1.345(6)
N4 C20 1.334(5)
N4 C16 1.335(6)
C1 C2 1.366(7)
C2 C3 1.370(8)
C3 C4 1.376(7)
C4 C5 1.362(7)
C5 S1 1.781(5)
C6 C7 1.367(7)
C7 C8 1.353(7)
C8 C9 1.383(7)
C9 C10 1.375(6)
C10 S2 1.766(5)
C11 C12 1.383(6)
C12 C13 1.381(7)
C13 C14 1.370(7)
C14 C15 1.375(6)
C15 S3 1.773(5)
C16 C17 1.354(6)
C17 C18 1.373(6)
C18 C19 1.378(7)
C19 C20 1.372(6)
C20 S4 1.772(5)
S1 S2 2.049(2)
S3 S4 2.051(2)
