#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:43:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179125 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/87/4308745.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_4308745
loop_
_publ_author_name
'Qin-De Liu'
'Wen-Li Jia'
'Suning Wang'
_publ_section_title
;
Blue Luminescent 2-(2'-Pyridyl)benzimidazole Derivative Ligands and Their
Orange Luminescent Mononuclear and Polynuclear Organoplatinum(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1332
_journal_page_last               1343
_journal_paper_doi               10.1021/ic0487530
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C32 H22 Cl6 N6'
_chemical_formula_weight         703.26
_chemical_name_common            1,4-bmb
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 110.685(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4513(18)
_cell_length_b                   20.766(4)
_cell_length_c                   8.6353(16)
_cell_measurement_temperature    293(2)
_cell_volume                     1585.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11445
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.757
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.757
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0394
_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)+(0.0386P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                1455
_reflns_number_total             3810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0487530si20040907_045332.cif
_cod_data_source_block           1,4-bmb
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1585.5(5)
_cod_database_code               4308745
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.68739(17) 0.48415(7) 0.34330(18) 0.0478(4) Uani 1 1 d . . .
N2 N 0.45178(18) 0.44817(8) 0.28912(19) 0.0522(4) Uani 1 1 d . . .
N3 N 0.7810(2) 0.35292(8) 0.4540(2) 0.0624(5) Uani 1 1 d . . .
C1 C 0.9107(2) 0.48848(9) 0.5923(2) 0.0538(5) Uani 1 1 d . . .
H1A H 0.8502 0.4810 0.6550 0.065 Uiso 1 1 calc R . .
C2 C 0.8475(2) 0.49150(8) 0.4233(2) 0.0441(5) Uani 1 1 d . . .
C3 C 0.9356(2) 0.50340(9) 0.3310(2) 0.0543(5) Uani 1 1 d . . .
H3A H 0.8919 0.5060 0.2164 0.065 Uiso 1 1 calc R . .
C4 C 0.8309(3) 0.29916(11) 0.5390(3) 0.0714(7) Uani 1 1 d . . .
H4A H 0.9204 0.2816 0.5360 0.086 Uiso 1 1 calc R . .
C5 C 0.7608(3) 0.26801(11) 0.6299(3) 0.0707(7) Uani 1 1 d . . .
H5A H 0.8015 0.2306 0.6876 0.085 Uiso 1 1 calc R . .
C6 C 0.6297(3) 0.29303(11) 0.6344(3) 0.0717(6) Uani 1 1 d . . .
H6A H 0.5785 0.2729 0.6952 0.086 Uiso 1 1 calc R . .
C7 C 0.5736(2) 0.34848(10) 0.5480(3) 0.0597(6) Uani 1 1 d . . .
H7A H 0.4835 0.3663 0.5486 0.072 Uiso 1 1 calc R . .
C8 C 0.6525(2) 0.37704(9) 0.4609(2) 0.0468(5) Uani 1 1 d . . .
C9 C 0.5953(2) 0.43638(9) 0.3663(2) 0.0470(5) Uani 1 1 d . . .
C10 C 0.4465(2) 0.50607(9) 0.2076(2) 0.0495(5) Uani 1 1 d . . .
C11 C 0.3236(2) 0.53965(11) 0.1040(2) 0.0614(6) Uani 1 1 d . . .
H11A H 0.2255 0.5248 0.0812 0.074 Uiso 1 1 calc R . .
C12 C 0.3510(3) 0.59555(11) 0.0359(3) 0.0693(6) Uani 1 1 d . . .
H12A H 0.2701 0.6185 -0.0365 0.083 Uiso 1 1 calc R . .
C13 C 0.4958(3) 0.61869(10) 0.0719(3) 0.0685(6) Uani 1 1 d . . .
H13A H 0.5097 0.6572 0.0244 0.082 Uiso 1 1 calc R . .
C14 C 0.6201(2) 0.58657(9) 0.1759(2) 0.0596(6) Uani 1 1 d . . .
H14A H 0.7176 0.6026 0.2014 0.072 Uiso 1 1 calc R . .
C15 C 0.5924(2) 0.52924(9) 0.2402(2) 0.0475(5) Uani 1 1 d . . .
C16 C 1.1863(3) 0.34420(13) 0.1797(3) 0.0837(8) Uani 1 1 d . . .
H16 H 1.263(3) 0.3736(13) 0.207(3) 0.120(11) Uiso 1 1 d . . .
Cl1 Cl 1.0652(9) 0.3552(3) -0.0278(9) 0.1157(15) Uani 0.50 1 d P . .
Cl2 Cl 1.2634(5) 0.2655(2) 0.1921(5) 0.0994(8) Uani 0.50 1 d P . .
Cl3 Cl 1.0920(5) 0.34968(18) 0.3161(6) 0.0977(11) Uani 0.50 1 d P . .
Cl1A Cl 1.0545(9) 0.3764(3) 0.0073(9) 0.152(3) Uani 0.50 1 d P . .
Cl2A Cl 1.2605(8) 0.2762(3) 0.1499(8) 0.211(3) Uani 0.50 1 d P . .
Cl3A Cl 1.1104(7) 0.3413(3) 0.3299(7) 0.167(2) Uani 0.50 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
C9 N1 C15 106.29(15) . . ?
C9 N1 C2 128.30(16) . . ?
C15 N1 C2 125.01(16) . . ?
C9 N2 C10 105.46(16) . . ?
C4 N3 C8 116.27(19) . . ?
C2 C1 C3 119.75(18) . 3_766 ?
C3 C2 C1 120.30(17) . . ?
C3 C2 N1 119.78(18) . . ?
C1 C2 N1 119.89(18) . . ?
C2 C3 C1 119.94(18) . 3_766 ?
N3 C4 C5 124.7(2) . . ?
C4 C5 C6 118.1(2) . . ?
C5 C6 C7 119.2(2) . . ?
C8 C7 C6 118.8(2) . . ?
N3 C8 C7 122.92(18) . . ?
N3 C8 C9 116.84(19) . . ?
C7 C8 C9 120.2(2) . . ?
N2 C9 N1 112.71(17) . . ?
N2 C9 C8 123.50(18) . . ?
N1 C9 C8 123.73(18) . . ?
C11 C10 N2 129.8(2) . . ?
C11 C10 C15 120.24(19) . . ?
N2 C10 C15 109.99(17) . . ?
C12 C11 C10 117.7(2) . . ?
C11 C12 C13 121.5(2) . . ?
C14 C13 C12 122.0(2) . . ?
C13 C14 C15 116.2(2) . . ?
C14 C15 N1 132.22(19) . . ?
C14 C15 C10 122.24(18) . . ?
N1 C15 C10 105.53(17) . . ?
Cl2A C16 Cl3A 114.3(4) . . ?
Cl2A C16 Cl1A 115.0(4) . . ?
Cl3A C16 Cl1A 107.8(4) . . ?
Cl2A C16 Cl3 121.4(3) . . ?
Cl3A C16 Cl3 8.2(4) . . ?
Cl1A C16 Cl3 100.2(3) . . ?
Cl2A C16 Cl1 96.5(4) . . ?
Cl3A C16 Cl1 119.0(4) . . ?
Cl1A C16 Cl1 18.6(5) . . ?
Cl3 C16 Cl1 112.4(3) . . ?
Cl2A C16 Cl2 13.3(4) . . ?
Cl3A C16 Cl2 101.4(3) . . ?
Cl1A C16 Cl2 124.9(3) . . ?
Cl3 C16 Cl2 108.7(3) . . ?
Cl1 C16 Cl2 106.6(3) . . ?
Cl1A Cl1 C16 74.4(15) . . ?
Cl1 Cl1A C16 87.0(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C9 1.379(2) . ?
N1 C15 1.383(2) . ?
N1 C2 1.432(2) . ?
N2 C9 1.306(2) . ?
N2 C10 1.385(2) . ?
N3 C4 1.328(3) . ?
N3 C8 1.334(2) . ?
C1 C2 1.369(2) . ?
C1 C3 1.378(2) 3_766 ?
C2 C3 1.363(2) . ?
C3 C1 1.378(2) 3_766 ?
C4 C5 1.356(3) . ?
C5 C6 1.357(3) . ?
C6 C7 1.373(3) . ?
C7 C8 1.367(3) . ?
C8 C9 1.472(3) . ?
C10 C11 1.379(3) . ?
C10 C15 1.392(2) . ?
C11 C12 1.367(3) . ?
C12 C13 1.378(3) . ?
C13 C14 1.374(3) . ?
C14 C15 1.378(3) . ?
C16 Cl2A 1.637(7) . ?
C16 Cl3A 1.691(6) . ?
C16 Cl1A 1.705(9) . ?
C16 Cl3 1.713(5) . ?
C16 Cl1 1.767(8) . ?
C16 Cl2 1.776(5) . ?
Cl1 Cl1A 0.563(14) . ?
