#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/27/8102797.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_8102797
loop_
_publ_author_name
'Dao-Cheng Xia'
'Ying-Ying Liu'
_publ_section_title
;
 Crystal structure of
 bis([3,2-c]isoquinolin-5-amine)benzofuro[6,5-b]furancadmium(II)
 dichloride, Cd(C24H12N4O2)Cl2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              563
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C24 H14 Cd Cl2 N4 O2'
_chemical_formula_sum            'C12 H6 Cd0.5 Cl N2 O'
_chemical_formula_weight         285.84
_chemical_melting_point          ?
_chemical_name_systematic
;
 bis([3,2-c]isoquinolin-5-amine)benzofuro[6,5-b]furancadmium(II)dichloride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-06-03 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.725(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.9926(9)
_cell_length_b                   10.2755(4)
_cell_length_c                   12.5031(5)
_cell_measurement_reflns_used    3391
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1406
_cell_measurement_theta_min      3.2404
_cell_volume                     2047.68(16)
_computing_cell_refinement       CrysAlis
_computing_data_collection       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 [2](Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 [1]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4430
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66861
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.790
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.790
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0301
_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)+(0.0249P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                1500
_reflns_number_total             2356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3104.cff
_cod_data_source_block           kan
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      c2/c
_cod_original_formula_sum        'C12 H6 Cd0.50 Cl N2 O'
_cod_database_code               8102797
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cd Cd 0.5000 0.28106(3) 0.7500 0.04406(12) Uani 1 2 d S . .
Cl Cl 0.60586(5) 0.41070(6) 0.85606(6) 0.0510(2) Uani 1 1 d . . .
C8 C 0.56312(17) 0.0254(2) 0.6373(2) 0.0359(6) Uani 1 1 d . . .
O1 O 0.60208(13) -0.17735(17) 0.58809(15) 0.0481(5) Uani 1 1 d . . .
C4 C 0.7361(2) 0.0028(4) 0.3390(3) 0.0606(9) Uani 1 1 d . . .
H4 H 0.7676 -0.0438 0.2928 0.073 Uiso 1 1 calc R . .
N2 N 0.57970(15) 0.3471(2) 0.53436(17) 0.0464(6) Uani 1 1 d . . .
H2A H 0.5528 0.3718 0.5763 0.070 Uiso 1 1 calc R . .
N1 N 0.55621(14) 0.15826(19) 0.62841(16) 0.0356(5) Uani 1 1 d . . .
C9 C 0.52558(17) -0.0662(2) 0.70668(19) 0.0359(6) Uani 1 1 d . . .
C1 C 0.64169(17) 0.1464(3) 0.4757(2) 0.0396(7) Uani 1 1 d . . .
C12 C 0.59173(16) 0.2164(3) 0.54750(19) 0.0354(6) Uani 1 1 d . . .
C5 C 0.6979(2) -0.0612(3) 0.4169(3) 0.0556(8) Uani 1 1 d . . .
H5 H 0.7035 -0.1510 0.4239 0.067 Uiso 1 1 calc R . .
C3 C 0.72846(19) 0.1380(4) 0.3273(2) 0.0567(9) Uani 1 1 d . . .
H3 H 0.7551 0.1803 0.2738 0.068 Uiso 1 1 calc R . .
C7 C 0.60722(18) -0.0461(3) 0.5688(2) 0.0420(7) Uani 1 1 d . . .
C2 C 0.68206(17) 0.2080(3) 0.3943(2) 0.0455(7) Uani 1 1 d . . .
H2 H 0.6773 0.2976 0.3856 0.055 Uiso 1 1 calc R . .
C6 C 0.65023(18) 0.0086(3) 0.4867(2) 0.0423(7) Uani 1 1 d . . .
C10 C 0.55085(18) -0.1884(2) 0.6706(2) 0.0417(7) Uani 1 1 d . . .
C11 C 0.52670(19) -0.3072(2) 0.7097(2) 0.0498(8) Uani 1 1 d . . .
H11 H 0.5460 -0.3848 0.6823 0.060 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'
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N1 Cd N1 110.79(11) . 2_656 ?
N1 Cd Cl 112.20(6) . . ?
N1 Cd Cl 103.79(6) 2_656 . ?
N1 Cd Cl 103.79(6) . 2_656 ?
N1 Cd Cl 112.20(6) 2_656 2_656 ?
Cl Cd Cl 114.29(4) . 2_656 ?
C7 C8 N1 121.7(2) . . ?
C7 C8 C9 106.7(2) . . ?
N1 C8 C9 131.5(2) . . ?
C7 O1 C10 105.2(2) . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C12 N2 H2A 109.5 . . ?
C12 N1 C8 117.9(2) . . ?
C12 N1 Cd 118.93(16) . . ?
C8 N1 Cd 122.92(16) . . ?
C10 C9 C9 116.53(17) . 2_656 ?
C10 C9 C8 104.2(2) . . ?
C9 C9 C8 139.26(14) 2_656 . ?
C2 C1 C6 118.1(2) . . ?
C2 C1 C12 122.7(3) . . ?
C6 C1 C12 119.2(2) . . ?
N1 C12 N2 117.7(2) . . ?
N1 C12 C1 122.6(2) . . ?
N2 C12 C1 119.7(2) . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C8 C7 O1 112.1(2) . . ?
C8 C7 C6 123.6(2) . . ?
O1 C7 C6 124.3(2) . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C7 C6 C5 125.2(3) . . ?
C7 C6 C1 114.8(2) . . ?
C5 C6 C1 120.0(3) . . ?
O1 C10 C11 122.7(2) . . ?
O1 C10 C9 111.8(2) . . ?
C11 C10 C9 125.5(3) . . ?
C11 C11 C10 117.92(17) 2_656 . ?
C11 C11 H11 121.0 2_656 . ?
C10 C11 H11 121.0 . . ?
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
Cd N1 2.222(2) . ?
Cd N1 2.222(2) 2_656 ?
Cd Cl 2.4555(8) . ?
Cd Cl 2.4555(8) 2_656 ?
C8 C7 1.368(4) . ?
C8 N1 1.373(3) . ?
C8 C9 1.444(3) . ?
O1 C7 1.374(3) . ?
O1 C10 1.374(3) . ?
C4 C5 1.361(4) . ?
C4 C3 1.401(4) . ?
C4 H4 0.9300 . ?
N2 C12 1.364(3) . ?
N2 H2A 0.7500 . ?
N1 C12 1.341(3) . ?
C9 C10 1.405(3) . ?
C9 C9 1.410(5) 2_656 ?
C1 C2 1.401(4) . ?
C1 C6 1.428(4) . ?
C1 C12 1.442(4) . ?
C5 C6 1.402(4) . ?
C5 H5 0.9300 . ?
C3 C2 1.368(4) . ?
C3 H3 0.9300 . ?
C7 C6 1.400(4) . ?
C2 H2 0.9300 . ?
C10 C11 1.382(4) . ?
C11 C11 1.374(6) 2_656 ?
C11 H11 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C8 N1 C12 2.3(4) . . . . ?
C9 C8 N1 C12 -172.7(3) . . . . ?
C7 C8 N1 Cd -171.7(2) . . . . ?
C9 C8 N1 Cd 13.3(4) . . . . ?
N1 Cd N1 C12 178.8(2) 2_656 . . . ?
Cl Cd N1 C12 -65.73(19) . . . . ?
Cl Cd N1 C12 58.16(19) 2_656 . . . ?
N1 Cd N1 C8 -7.29(16) 2_656 . . . ?
Cl Cd N1 C8 108.20(18) . . . . ?
Cl Cd N1 C8 -127.91(18) 2_656 . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
N1 C8 C9 C10 174.8(3) . . . . ?
C7 C8 C9 C9 179.5(4) . . . 2_656 ?
N1 C8 C9 C9 -4.9(6) . . . 2_656 ?
C8 N1 C12 N2 175.5(2) . . . . ?
Cd N1 C12 N2 -10.3(3) . . . . ?
C8 N1 C12 C1 -4.9(4) . . . . ?
Cd N1 C12 C1 169.35(19) . . . . ?
C2 C1 C12 N1 -176.9(2) . . . . ?
C6 C1 C12 N1 3.6(4) . . . . ?
C2 C1 C12 N2 2.7(4) . . . . ?
C6 C1 C12 N2 -176.7(2) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C5 C4 C3 C2 -0.2(5) . . . . ?
N1 C8 C7 O1 -176.5(2) . . . . ?
C9 C8 C7 O1 -0.4(3) . . . . ?
N1 C8 C7 C6 1.7(4) . . . . ?
C9 C8 C7 C6 177.8(3) . . . . ?
C10 O1 C7 C8 1.5(3) . . . . ?
C10 O1 C7 C6 -176.7(3) . . . . ?
C4 C3 C2 C1 0.2(4) . . . . ?
C6 C1 C2 C3 -0.1(4) . . . . ?
C12 C1 C2 C3 -179.5(3) . . . . ?
C8 C7 C6 C5 178.1(3) . . . . ?
O1 C7 C6 C5 -3.9(4) . . . . ?
C8 C7 C6 C1 -2.8(4) . . . . ?
O1 C7 C6 C1 175.1(2) . . . . ?
C4 C5 C6 C7 179.1(3) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C2 C1 C6 C7 -179.2(2) . . . . ?
C12 C1 C6 C7 0.3(4) . . . . ?
C2 C1 C6 C5 -0.1(4) . . . . ?
C12 C1 C6 C5 179.4(3) . . . . ?
C7 O1 C10 C11 176.5(3) . . . . ?
C7 O1 C10 C9 -2.0(3) . . . . ?
C9 C9 C10 O1 -178.4(3) 2_656 . . . ?
C8 C9 C10 O1 1.8(3) . . . . ?
C9 C9 C10 C11 3.1(5) 2_656 . . . ?
C8 C9 C10 C11 -176.7(3) . . . . ?
O1 C10 C11 C11 -178.1(3) . . . 2_656 ?
C9 C10 C11 C11 0.2(5) . . . 2_656 ?
