#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:53:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179545 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/14/4501434.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_4501434
loop_
_publ_author_name
'Samai, Suman'
'Biradha, Kumar'
_publ_section_title
;
 Coordination Polymers of Flexible Bis(benzimidazole) Ligand: Halogen
 Bridging and Metal···Arene Interactions
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5723
_journal_paper_doi               10.1021/cg2013254
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C30 H36 Cd3 Cl6 N6 O2'
_chemical_formula_weight         1062.55
_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                112.507(6)
_cell_angle_beta                 104.459(9)
_cell_angle_gamma                97.657(9)
_cell_formula_units_Z            1
_cell_length_a                   9.452(2)
_cell_length_b                   10.3711(11)
_cell_length_c                   10.9010(12)
_cell_measurement_reflns_used    17291
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.14
_cell_volume                     924.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker CCD APEX 2'
_diffrn_measurement_method       hemisphere
_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  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17291
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    2.181
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.662
_refine_diff_density_min         -1.966
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.302
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.302
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0561
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1786
_reflns_number_gt                2935
_reflns_number_total             3820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2013254_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        924.1(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4501434
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 0.92281(5) 0.29233(4) 0.89664(5) 0.0288(2) Uani 1 1 d .
Cd4 Cd 1.0000 0.0000 1.0000 0.0307(2) Uani 1 2 d S
Cl1 Cl 1.02886(19) 0.05969(17) 0.79395(16) 0.0319(4) Uani 1 1 d .
Cl2 Cl 0.8112(2) 0.1671(2) 1.0200(2) 0.0418(5) Uani 1 1 d .
Cl3 Cl 1.1711(2) 0.46719(18) 0.9763(2) 0.0400(4) Uani 1 1 d .
O100 O 0.7996(6) -0.1973(5) 0.8523(5) 0.0446(12) Uani 1 1 d .
N100 N 0.5745(7) -0.3416(6) 0.8134(6) 0.0375(13) Uani 1 1 d .
C100 C 0.6926(9) -0.2330(8) 0.8907(8) 0.0405(16) Uani 1 1 d .
H100 H 0.6980 -0.1770 0.9826 0.049 Uiso 1 1 calc R
C101 C 0.4603(11) -0.3848(11) 0.8684(11) 0.065(3) Uani 1 1 d .
H10A H 0.3834 -0.4670 0.7944 0.097 Uiso 1 1 calc R
H10B H 0.4158 -0.3063 0.9044 0.097 Uiso 1 1 calc R
H10C H 0.5065 -0.4094 0.9425 0.097 Uiso 1 1 calc R
C102 C 0.5634(13) -0.4366(11) 0.6741(10) 0.071(3) Uani 1 1 d .
H10D H 0.4702 -0.5103 0.6316 0.106 Uiso 1 1 calc R
H10E H 0.6467 -0.4805 0.6774 0.106 Uiso 1 1 calc R
H10F H 0.5660 -0.3829 0.6195 0.106 Uiso 1 1 calc R
N10 N 0.7627(6) 0.2434(5) 0.6852(5) 0.0279(11) Uani 1 1 d .
N12 N 0.6634(6) 0.1736(6) 0.4563(5) 0.0308(12) Uani 1 1 d .
C10 C 0.7905(8) 0.2170(6) 0.5660(6) 0.0278(13) Uani 1 1 d .
C11 C 0.6064(7) 0.2137(6) 0.6503(7) 0.0264(12) Uani 1 1 d .
C12 C 0.5421(7) 0.1706(7) 0.5068(7) 0.0288(13) Uani 1 1 d .
C13 C 0.3869(9) 0.1349(8) 0.4424(8) 0.0398(17) Uani 1 1 d .
H13 H 0.3441 0.1042 0.3461 0.048 Uiso 1 1 calc R
C14 C 0.2997(9) 0.1468(8) 0.5271(9) 0.0468(19) Uani 1 1 d .
H14 H 0.1954 0.1254 0.4873 0.056 Uiso 1 1 calc R
C15 C 0.3627(9) 0.1904(9) 0.6730(9) 0.0466(18) Uani 1 1 d .
H15 H 0.2994 0.1957 0.7269 0.056 Uiso 1 1 calc R
C16 C 0.5167(8) 0.2253(7) 0.7364(8) 0.0347(15) Uani 1 1 d .
H16 H 0.5593 0.2553 0.8326 0.042 Uiso 1 1 calc R
C17 C 0.6519(10) 0.1361(9) 0.3106(8) 0.0461(19) Uani 1 1 d .
H17A H 0.5474 0.1092 0.2544 0.069 Uiso 1 1 calc R
H17B H 0.6957 0.0566 0.2771 0.069 Uiso 1 1 calc R
H17C H 0.7049 0.2177 0.3043 0.069 Uiso 1 1 calc R
C20 C 0.9453(8) 0.2455(7) 0.5533(7) 0.0334(15) Uani 1 1 d .
H20A H 0.9525 0.1627 0.4762 0.040 Uiso 1 1 calc .
H20B H 1.0208 0.2592 0.6390 0.040 Uiso 1 1 calc .
C21 C 0.9771(8) 0.3805(7) 0.5272(7) 0.0328(14) Uani 1 1 d .
C22 C 0.9610(9) 0.5092(8) 0.6146(8) 0.0421(17) Uani 1 1 d .
H22 H 0.9347 0.5159 0.6931 0.050 Uiso 1 1 calc R
C23 C 1.0171(9) 0.3703(8) 0.4107(8) 0.0427(17) Uani 1 1 d .
H23 H 1.0290 0.2836 0.3504 0.051 Uiso 1 1 calc R
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'
Cd Cd -0.8075 1.2024 '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'
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'
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
N10 Cd1 Cl3 116.65(15) . .
N10 Cd1 Cl2 112.63(14) . .
Cl3 Cd1 Cl2 130.63(7) . .
N10 Cd1 Cl1 93.07(13) . .
Cl3 Cd1 Cl1 93.99(6) . .
Cl2 Cd1 Cl1 86.09(5) . .
N10 Cd1 Cl3 91.78(13) . 2_767
Cl3 Cd1 Cl3 84.37(6) . 2_767
Cl2 Cd1 Cl3 91.47(6) . 2_767
Cl1 Cd1 Cl3 175.10(5) . 2_767
O100 Cd4 O100 180.0 2_757 .
O100 Cd4 Cl1 87.45(13) 2_757 .
O100 Cd4 Cl1 92.55(13) . .
O100 Cd4 Cl1 92.55(13) 2_757 2_757
O100 Cd4 Cl1 87.45(13) . 2_757
Cl1 Cd4 Cl1 180.000(1) . 2_757
O100 Cd4 Cl2 89.44(14) 2_757 2_757
O100 Cd4 Cl2 90.56(14) . 2_757
Cl1 Cd4 Cl2 95.01(5) . 2_757
Cl1 Cd4 Cl2 84.99(5) 2_757 2_757
O100 Cd4 Cl2 90.56(14) 2_757 .
O100 Cd4 Cl2 89.44(14) . .
Cl1 Cd4 Cl2 84.99(5) . .
Cl1 Cd4 Cl2 95.01(5) 2_757 .
Cl2 Cd4 Cl2 180.000(1) 2_757 .
Cd4 Cl1 Cd1 88.95(5) . .
Cd1 Cl2 Cd4 92.31(5) . .
Cd1 Cl3 Cd1 95.63(6) . 2_767
C100 O100 Cd4 121.9(5) . .
C100 N100 C102 119.9(7) . .
C100 N100 C101 122.9(7) . .
C102 N100 C101 116.6(7) . .
O100 C100 N100 125.8(7) . .
O100 C100 H100 117.1 . .
N100 C100 H100 117.1 . .
N100 C101 H10A 109.5 . .
N100 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
N100 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
N100 C102 H10D 109.5 . .
N100 C102 H10E 109.5 . .
H10D C102 H10E 109.5 . .
N100 C102 H10F 109.5 . .
H10D C102 H10F 109.5 . .
H10E C102 H10F 109.5 . .
C10 N10 C11 105.8(5) . .
C10 N10 Cd1 129.0(4) . .
C11 N10 Cd1 124.6(4) . .
C10 N12 C12 107.5(5) . .
C10 N12 C17 127.0(6) . .
C12 N12 C17 125.5(6) . .
N10 C10 N12 112.3(6) . .
N10 C10 C20 125.0(6) . .
N12 C10 C20 122.4(6) . .
C12 C11 N10 109.1(5) . .
C12 C11 C16 121.1(6) . .
N10 C11 C16 129.7(6) . .
C13 C12 C11 121.8(7) . .
C13 C12 N12 132.9(6) . .
C11 C12 N12 105.3(6) . .
C14 C13 C12 116.8(7) . .
C14 C13 H13 121.6 . .
C12 C13 H13 121.6 . .
C13 C14 C15 122.2(7) . .
C13 C14 H14 118.9 . .
C15 C14 H14 118.9 . .
C16 C15 C14 120.7(7) . .
C16 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C15 C16 C11 117.3(7) . .
C15 C16 H16 121.4 . .
C11 C16 H16 121.4 . .
N12 C17 H17A 109.5 . .
N12 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N12 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C10 C20 C21 111.0(5) . .
C10 C20 H20A 109.4 . .
C21 C20 H20A 109.4 . .
C10 C20 H20B 109.4 . .
C21 C20 H20B 109.4 . .
H20A C20 H20B 108.0 . .
C22 C21 C23 119.4(6) . .
C22 C21 C20 120.9(6) . .
C23 C21 C20 119.6(6) . .
C21 C22 C23 121.6(6) . 2_766
C21 C22 H22 119.2 . .
C23 C22 H22 119.2 2_766 .
C22 C23 C21 119.0(7) 2_766 .
C22 C23 H23 120.5 2_766 .
C21 C23 H23 120.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N10 2.240(5) .
Cd1 Cl3 2.4884(19) .
Cd1 Cl2 2.5081(17) .
Cd1 Cl1 2.6863(15) .
Cd1 Cl3 2.7359(17) 2_767
Cd4 O100 2.299(5) 2_757
Cd4 O100 2.299(5) .
Cd4 Cl1 2.6131(15) .
Cd4 Cl1 2.6131(15) 2_757
Cd4 Cl2 2.6387(16) 2_757
Cd4 Cl2 2.6387(16) .
Cl3 Cd1 2.7359(17) 2_767
O100 C100 1.251(9) .
N100 C100 1.302(10) .
N100 C102 1.427(10) .
N100 C101 1.457(10) .
C100 H100 0.9300 .
C101 H10A 0.9600 .
C101 H10B 0.9600 .
C101 H10C 0.9600 .
C102 H10D 0.9600 .
C102 H10E 0.9600 .
C102 H10F 0.9600 .
N10 C10 1.322(8) .
N10 C11 1.390(8) .
N12 C10 1.343(8) .
N12 C12 1.392(9) .
N12 C17 1.454(9) .
C10 C20 1.505(9) .
C11 C12 1.390(9) .
C11 C16 1.397(9) .
C12 C13 1.388(11) .
C13 C14 1.366(12) .
C13 H13 0.9300 .
C14 C15 1.412(12) .
C14 H14 0.9300 .
C15 C16 1.376(10) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C20 C21 1.538(8) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.366(10) .
C21 C23 1.384(9) .
C22 C23 1.380(10) 2_766
C22 H22 0.9300 .
C23 C22 1.380(10) 2_766
C23 H23 0.9300 .
