#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:53:47 +0100 (jue 24 de mar de 2016) $
#$Revision: 179545 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/14/4501433.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_4501433
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            'C24 H22 Cu2 I2 N4'
_chemical_formula_weight         747.34
_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                67.487(2)
_cell_angle_beta                 87.840(2)
_cell_angle_gamma                78.498(2)
_cell_formula_units_Z            1
_cell_length_a                   7.1455(6)
_cell_length_b                   8.7718(8)
_cell_length_c                   10.4620(9)
_cell_measurement_reflns_used    7674
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.11
_cell_volume                     593.07(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7674
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    4.416
_exptl_absorpt_correction_T_max  0.563
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0345
_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          0.1115
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                2174
_reflns_number_total             2501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2013254_si_002.cif
_cod_data_source_block           2
_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_sg_symbol_H-M      P-1
_cod_database_code               4501433
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
I1 I 0.31459(5) -0.00782(4) 0.83896(3) 0.04808(16) Uani 1 1 d .
Cu1 Cu 0.41232(8) -0.10540(7) 1.09345(6) 0.04119(18) Uani 1 1 d .
N11 N 0.3091(5) -0.2803(4) 1.2435(4) 0.0316(7) Uani 1 1 d .
N12 N 0.2794(4) -0.5377(4) 1.3841(3) 0.0293(7) Uani 1 1 d .
C11 C 0.2680(5) -0.2802(5) 1.3748(4) 0.0286(8) Uani 1 1 d .
C12 C 0.2518(5) -0.4427(5) 1.4641(4) 0.0289(8) Uani 1 1 d .
C13 C 0.2212(5) -0.4819(6) 1.6042(4) 0.0396(10) Uani 1 1 d .
H13 H 0.2150 -0.5908 1.6643 0.047 Uiso 1 1 calc R
C14 C 0.2007(6) -0.3519(7) 1.6497(5) 0.0461(11) Uani 1 1 d .
H14 H 0.1802 -0.3738 1.7428 0.055 Uiso 1 1 calc R
C15 C 0.2095(6) -0.1886(7) 1.5606(5) 0.0460(11) Uani 1 1 d .
H15 H 0.1914 -0.1036 1.5950 0.055 Uiso 1 1 calc R
C16 C 0.2444(6) -0.1503(6) 1.4231(5) 0.0403(10) Uani 1 1 d .
H16 H 0.2522 -0.0412 1.3642 0.048 Uiso 1 1 calc R
C17 C 0.3134(5) -0.4354(5) 1.2536(4) 0.0284(8) Uani 1 1 d .
C18 C 0.2777(7) -0.7176(5) 1.4323(5) 0.0435(10) Uani 1 1 d .
H18A H 0.2509 -0.7596 1.5289 0.065 Uiso 1 1 calc R
H18B H 0.4003 -0.7771 1.4192 0.065 Uiso 1 1 calc R
H18C H 0.1809 -0.7341 1.3805 0.065 Uiso 1 1 calc R
C21 C 0.1652(5) -0.4970(5) 1.0677(4) 0.0278(7) Uani 1 1 d .
C22 C 0.1504(6) -0.6347(5) 1.0363(4) 0.0332(9) Uani 1 1 d .
H22 H 0.2519 -0.7267 1.0604 0.040 Uiso 1 1 calc R
C23 C 0.0120(6) -0.3621(5) 1.0299(4) 0.0322(8) Uani 1 1 d .
H23 H 0.0181 -0.2682 1.0492 0.039 Uiso 1 1 calc R
C24 C 0.3453(5) -0.4913(5) 1.1348(4) 0.0330(9) Uani 1 1 d .
H24A H 0.4264 -0.6027 1.1674 0.040 Uiso 1 1 calc .
H24B H 0.4135 -0.4155 1.0652 0.040 Uiso 1 1 calc .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
Cu1 I1 Cu1 60.97(2) . 2_657
N11 Cu1 I1 123.68(10) . .
N11 Cu1 I1 117.03(10) . 2_657
I1 Cu1 I1 119.03(2) . 2_657
N11 Cu1 Cu1 173.39(11) . 2_657
I1 Cu1 Cu1 60.41(2) . 2_657
I1 Cu1 Cu1 58.62(2) 2_657 2_657
C17 N11 C11 105.8(3) . .
C17 N11 Cu1 126.4(3) . .
C11 N11 Cu1 125.6(3) . .
C17 N12 C12 107.7(3) . .
C17 N12 C18 126.4(4) . .
C12 N12 C18 125.9(4) . .
C16 C11 N11 130.6(4) . .
C16 C11 C12 120.4(4) . .
N11 C11 C12 109.0(3) . .
N12 C12 C13 132.9(4) . .
N12 C12 C11 105.5(3) . .
C13 C12 C11 121.6(4) . .
C14 C13 C12 116.8(4) . .
C13 C14 C15 122.0(4) . .
C16 C15 C14 121.4(4) . .
C15 C16 C11 117.7(4) . .
N11 C17 N12 112.0(3) . .
N11 C17 C24 124.1(4) . .
N12 C17 C24 123.9(3) . .
C23 C21 C22 117.8(4) . .
C23 C21 C24 121.0(3) . .
C22 C21 C24 121.2(4) . .
C23 C22 C21 121.4(4) 2_547 .
C21 C23 C22 120.8(4) . 2_547
C17 C24 C21 114.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.5428(7) .
I1 Cu1 2.5901(7) 2_657
Cu1 N11 1.970(4) .
Cu1 I1 2.5901(7) 2_657
Cu1 Cu1 2.6044(11) 2_657
N11 C17 1.318(5) .
N11 C11 1.394(5) .
N12 C17 1.361(5) .
N12 C12 1.374(5) .
N12 C18 1.464(5) .
C11 C16 1.394(5) .
C11 C12 1.398(6) .
C12 C13 1.391(6) .
C13 C14 1.376(7) .
C14 C15 1.391(8) .
C15 C16 1.371(6) .
C17 C24 1.496(5) .
C21 C23 1.383(6) .
C21 C22 1.391(5) .
C21 C24 1.508(5) .
C22 C23 1.384(6) 2_547
C23 C22 1.384(6) 2_547
