#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:39:45 +0100 (vie 25 de mar de 2016) $
#$Revision: 179856 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/52/7015213.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_7015213
loop_
_publ_author_name
'Li, Hao'
'Han, Ying-Feng'
'Jin, Guo-Xin'
_publ_section_title
;
 Bis-imine-cyclometalated macrocycles: synthesis, characterization and
 observation of solution behaviour.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4982
_journal_page_last               4993
_journal_paper_doi               10.1039/c0dt01377c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C40 H44 Cl2 Ir2 N2'
_chemical_formula_weight         1008.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.915(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.468(3)
_cell_length_b                   18.049(7)
_cell_length_c                   13.623(6)
_cell_measurement_reflns_used    786
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.632
_cell_measurement_theta_min      2.254
_cell_volume                     1796.7(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8531
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        6.14
_exptl_absorpt_coefficient_mu    7.578
_exptl_absorpt_correction_T_max  0.5823
_exptl_absorpt_correction_T_min  0.4633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0149P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0471
_reflns_number_gt                2718
_reflns_number_total             3824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01377c.txt
_cod_data_source_block           Complex_3a
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1796.8(13)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7015213
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ir1 Ir 0.58298(3) 0.114192(10) 0.309129(14) 0.03043(6) Uani 1 1 d . . .
Cl1 Cl 0.26688(17) 0.10220(7) 0.22677(10) 0.0479(3) Uani 1 1 d . . .
N1 N 0.4985(5) 0.18502(19) 0.4134(3) 0.0293(9) Uani 1 1 d . . .
C1 C 0.5438(6) -0.0352(2) 0.4159(4) 0.0339(12) Uani 1 1 d . . .
H1 H 0.5719 -0.0601 0.3612 0.041 Uiso 1 1 calc R . .
C2 C 0.5369(6) 0.0425(2) 0.4159(4) 0.0304(11) Uani 1 1 d . . .
C3 C 0.4915(6) 0.0754(3) 0.5022(4) 0.0307(11) Uani 1 1 d . . .
C4 C 0.4714(6) 0.1538(3) 0.4949(4) 0.0332(11) Uani 1 1 d . . .
H4 H 0.4400 0.1815 0.5464 0.040 Uiso 1 1 calc R . .
C5 C 0.4647(6) 0.2629(2) 0.4001(4) 0.0337(12) Uani 1 1 d . . .
C6 C 0.3672(7) 0.2880(3) 0.3089(4) 0.0467(14) Uani 1 1 d . . .
H6 H 0.3298 0.2552 0.2559 0.056 Uiso 1 1 calc R . .
C7 C 0.3253(8) 0.3636(3) 0.2974(5) 0.0588(17) Uani 1 1 d . . .
H7 H 0.2579 0.3813 0.2368 0.071 Uiso 1 1 calc R . .
C8 C 0.3838(8) 0.4115(3) 0.3754(5) 0.0607(18) Uani 1 1 d . . .
H8 H 0.3547 0.4616 0.3678 0.073 Uiso 1 1 calc R . .
C9 C 0.4840(8) 0.3863(3) 0.4639(5) 0.0546(15) Uani 1 1 d . . .
H9 H 0.5256 0.4196 0.5157 0.066 Uiso 1 1 calc R . .
C10 C 0.5247(7) 0.3121(3) 0.4776(4) 0.0447(14) Uani 1 1 d . . .
H10 H 0.5922 0.2953 0.5386 0.054 Uiso 1 1 calc R . .
C11 C 0.8396(6) 0.0658(3) 0.2924(4) 0.0360(12) Uani 1 1 d . . .
C12 C 0.7139(7) 0.0641(3) 0.1984(4) 0.0379(12) Uani 1 1 d . . .
C13 C 0.6770(8) 0.1399(3) 0.1661(4) 0.0502(16) Uani 1 1 d . . .
C14 C 0.7719(8) 0.1867(3) 0.2409(5) 0.0483(15) Uani 1 1 d . . .
C15 C 0.8671(7) 0.1414(3) 0.3224(4) 0.0429(14) Uani 1 1 d . . .
C16 C 0.9373(7) 0.0005(3) 0.3476(4) 0.0537(16) Uani 1 1 d . . .
H16A H 1.0631 0.0009 0.3415 0.081 Uiso 1 1 calc R . .
H16B H 0.8802 -0.0445 0.3194 0.081 Uiso 1 1 calc R . .
H16C H 0.9309 0.0034 0.4172 0.081 Uiso 1 1 calc R . .
C17 C 0.6474(8) -0.0038(3) 0.1360(4) 0.0663(18) Uani 1 1 d . . .
H17A H 0.5252 0.0046 0.0989 0.100 Uiso 1 1 calc R . .
H17B H 0.6480 -0.0458 0.1794 0.100 Uiso 1 1 calc R . .
H17C H 0.7267 -0.0133 0.0903 0.100 Uiso 1 1 calc R . .
C18 C 0.5556(9) 0.1625(4) 0.0688(4) 0.089(2) Uani 1 1 d . . .
H18A H 0.5219 0.2136 0.0724 0.134 Uiso 1 1 calc R . .
H18B H 0.4474 0.1323 0.0565 0.134 Uiso 1 1 calc R . .
H18C H 0.6199 0.1560 0.0152 0.134 Uiso 1 1 calc R . .
C19 C 0.7840(9) 0.2699(3) 0.2387(6) 0.095(3) Uani 1 1 d . . .
H19A H 0.8782 0.2843 0.2041 0.142 Uiso 1 1 calc R . .
H19B H 0.8128 0.2885 0.3061 0.142 Uiso 1 1 calc R . .
H19C H 0.6689 0.2899 0.2045 0.142 Uiso 1 1 calc R . .
C20 C 0.9928(8) 0.1681(4) 0.4149(5) 0.084(2) Uani 1 1 d . . .
H20A H 0.9864 0.2212 0.4180 0.127 Uiso 1 1 calc R . .
H20B H 1.1158 0.1534 0.4135 0.127 Uiso 1 1 calc R . .
H20C H 0.9574 0.1471 0.4727 0.127 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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
C2 Ir1 N1 77.54(15) . . ?
C2 Ir1 C15 113.3(2) . . ?
N1 Ir1 C15 103.48(17) . . ?
C2 Ir1 C12 113.73(19) . . ?
N1 Ir1 C12 165.80(17) . . ?
C15 Ir1 C12 64.7(2) . . ?
C2 Ir1 C11 95.95(18) . . ?
N1 Ir1 C11 135.53(17) . . ?
C15 Ir1 C11 38.65(18) . . ?
C12 Ir1 C11 38.48(17) . . ?
C2 Ir1 C13 151.80(19) . . ?
N1 Ir1 C13 130.56(18) . . ?
C15 Ir1 C13 63.1(2) . . ?
C12 Ir1 C13 38.20(19) . . ?
C11 Ir1 C13 63.24(19) . . ?
C2 Ir1 C14 151.3(2) . . ?
N1 Ir1 C14 103.05(17) . . ?
C15 Ir1 C14 38.10(18) . . ?
C12 Ir1 C14 62.86(19) . . ?
C11 Ir1 C14 63.10(19) . . ?
C13 Ir1 C14 36.12(18) . . ?
C2 Ir1 Cl1 88.96(13) . . ?
N1 Ir1 Cl1 88.13(11) . . ?
C15 Ir1 Cl1 156.49(15) . . ?
C12 Ir1 Cl1 100.30(14) . . ?
C11 Ir1 Cl1 136.14(14) . . ?
C13 Ir1 Cl1 93.80(16) . . ?
C14 Ir1 Cl1 119.75(17) . . ?
C4 N1 C5 118.6(4) . . ?
C4 N1 Ir1 115.8(3) . . ?
C5 N1 Ir1 125.5(3) . . ?
C3 C1 C2 120.3(4) 3_656 . ?
C1 C2 C3 115.7(4) . . ?
C1 C2 Ir1 128.7(4) . . ?
C3 C2 Ir1 115.6(3) . . ?
C1 C3 C2 124.0(4) 3_656 . ?
C1 C3 C4 122.5(5) 3_656 . ?
C2 C3 C4 113.4(4) . . ?
N1 C4 C3 117.3(5) . . ?
C6 C5 C10 120.3(4) . . ?
C6 C5 N1 118.8(4) . . ?
C10 C5 N1 120.9(4) . . ?
C5 C6 C7 118.9(5) . . ?
C8 C7 C6 120.0(5) . . ?
C9 C8 C7 120.4(5) . . ?
C8 C9 C10 120.7(6) . . ?
C9 C10 C5 119.6(5) . . ?
C12 C11 C15 108.0(5) . . ?
C12 C11 C16 126.5(5) . . ?
C15 C11 C16 125.4(5) . . ?
C12 C11 Ir1 70.7(3) . . ?
C15 C11 Ir1 70.2(3) . . ?
C16 C11 Ir1 127.8(3) . . ?
C11 C12 C13 107.5(5) . . ?
C11 C12 C17 127.0(5) . . ?
C13 C12 C17 125.1(5) . . ?
C11 C12 Ir1 70.8(3) . . ?
C13 C12 Ir1 74.4(3) . . ?
C17 C12 Ir1 126.0(4) . . ?
C14 C13 C12 108.3(5) . . ?
C14 C13 C18 127.0(6) . . ?
C12 C13 C18 124.7(6) . . ?
C14 C13 Ir1 72.3(3) . . ?
C12 C13 Ir1 67.4(3) . . ?
C18 C13 Ir1 125.6(4) . . ?
C13 C14 C15 108.3(4) . . ?
C13 C14 C19 127.7(6) . . ?
C15 C14 C19 124.0(6) . . ?
C13 C14 Ir1 71.6(3) . . ?
C15 C14 Ir1 66.8(3) . . ?
C19 C14 Ir1 129.1(4) . . ?
C11 C15 C14 107.6(5) . . ?
C11 C15 C20 125.6(5) . . ?
C14 C15 C20 126.3(5) . . ?
C11 C15 Ir1 71.1(3) . . ?
C14 C15 Ir1 75.1(3) . . ?
C20 C15 Ir1 125.8(4) . . ?
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
Ir1 C2 2.029(4) . ?
Ir1 N1 2.102(4) . ?
Ir1 C15 2.148(5) . ?
Ir1 C12 2.158(5) . ?
Ir1 C11 2.160(5) . ?
Ir1 C13 2.251(5) . ?
Ir1 C14 2.259(5) . ?
Ir1 Cl1 2.4052(15) . ?
N1 C4 1.298(5) . ?
N1 C5 1.433(5) . ?
C1 C3 1.402(6) 3_656 ?
C1 C2 1.403(6) . ?
C2 C3 1.419(6) . ?
C3 C1 1.402(6) 3_656 ?
C3 C4 1.424(6) . ?
C5 C6 1.381(6) . ?
C5 C10 1.381(6) . ?
C6 C7 1.402(6) . ?
C7 C8 1.369(7) . ?
C8 C9 1.359(8) . ?
C9 C10 1.378(6) . ?
C11 C12 1.423(6) . ?
C11 C15 1.426(7) . ?
C11 C16 1.504(6) . ?
C12 C13 1.445(7) . ?
C12 C17 1.515(7) . ?
C13 C14 1.398(7) . ?
C13 C18 1.501(7) . ?
C14 C15 1.443(7) . ?
C14 C19 1.505(7) . ?
C15 C20 1.487(7) . ?
