#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:07:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179741 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003738.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_7003738
loop_
_publ_author_name
'Byun, Younghun'
'Jeon, Woo Sung'
'Lee, Tae-Woo'
'Lyu, Yi-Yeol'
'Chang, Seok'
'Kwon, Ohyun'
'Han, Eunsil'
'Kim, Heekyung'
'Kim, Myeongsuk'
'Lee, Ha-Jin'
'Das, Rupasree Ragini'
_publ_section_title
;
 Study on a set of bis-cyclometalated Ir(iii) complexes with a common
 ancillary ligand
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              4732
_journal_page_last               4741
_journal_paper_doi               10.1039/b719205c
_journal_year                    2008
_chemical_formula_moiety         'C30 H18 F4 Ir N7 O'
_chemical_formula_sum            'C30 H18 F4 Ir N7 O'
_chemical_formula_weight         760.71
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 127.848(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.982(11)
_cell_length_b                   30.270(15)
_cell_length_c                   14.317(7)
_cell_measurement_reflns_used    5666
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.068
_cell_measurement_theta_min      2.249
_cell_volume                     7522(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0855
_diffrn_reflns_av_sigmaI/netI    0.1269
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17507
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    3.598
_exptl_absorpt_correction_T_max  0.8997
_exptl_absorpt_correction_T_min  0.4666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.223
_refine_diff_density_min         -3.387
_refine_diff_density_rms         0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0883
_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)+(0.1232P)²+94.3432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2241
_refine_ls_wR_factor_ref         0.2401
_reflns_number_gt                4176
_reflns_number_total             6487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719205c.txt
_cod_data_source_block           o4_78mo
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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        7523(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7003738
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
Ir1 Ir 0.73949(3) 0.41774(2) 0.83120(5) 0.0266(2) Uani 1 1 d . . .
F1 F 0.8291(7) 0.2801(4) 1.1134(10) 0.065(3) Uani 1 1 d . . .
F2 F 0.8095(9) 0.2543(4) 0.7738(12) 0.084(4) Uani 1 1 d . . .
F3 F 0.9612(5) 0.4448(4) 0.7979(8) 0.045(3) Uani 1 1 d . . .
F4 F 1.0428(5) 0.4417(4) 1.1827(7) 0.050(3) Uani 1 1 d . . .
O1 O 0.6069(6) 0.5329(4) 0.7196(11) 0.044(3) Uani 1 1 d . . .
N1 N 0.6167(7) 0.4159(5) 0.7337(11) 0.032(3) Uani 1 1 d . . .
N2 N 0.5849(6) 0.4583(5) 0.7031(11) 0.030(3) Uani 1 1 d . . .
N3 N 0.7086(7) 0.4838(5) 0.8055(11) 0.031(3) Uani 1 1 d . . .
H3 H 0.7437 0.5038 0.8361 0.037 Uiso 1 1 calc R . .
N4 N 0.7533(7) 0.4102(4) 0.9855(11) 0.028(3) Uani 1 1 d . . .
N5 N 0.8763(9) 0.1894(6) 1.0238(18) 0.073(6) Uani 1 1 d . . .
N6 N 0.7339(7) 0.4214(5) 0.6824(11) 0.031(3) Uani 1 1 d . . .
N7 N 1.1416(8) 0.4549(5) 1.0635(13) 0.046(4) Uani 1 1 d . . .
C1 C 0.5067(8) 0.4551(6) 0.6313(14) 0.031(4) Uani 1 1 d . . .
C2 C 0.4889(9) 0.4118(6) 0.6162(15) 0.042(5) Uani 1 1 d . . .
H2 H 0.4397 0.3996 0.5709 0.050 Uiso 1 1 calc R . .
C3 C 0.5586(9) 0.3888(5) 0.6816(15) 0.031(4) Uani 1 1 d . . .
C4 C 0.4552(9) 0.4949(7) 0.5809(16) 0.047(5) Uani 1 1 d . . .
H4A H 0.4042 0.4862 0.5149 0.070 Uiso 1 1 calc R . .
H4B H 0.4748 0.5160 0.5552 0.070 Uiso 1 1 calc R . .
H4C H 0.4537 0.5081 0.6405 0.070 Uiso 1 1 calc R . .
C5 C 0.5719(10) 0.3412(7) 0.6933(18) 0.055(5) Uani 1 1 d . . .
H5A H 0.6157 0.3347 0.6960 0.083 Uiso 1 1 calc R . .
H5B H 0.5272 0.3265 0.6268 0.083 Uiso 1 1 calc R . .
H5C H 0.5815 0.3311 0.7649 0.083 Uiso 1 1 calc R . .
C6 C 0.6357(9) 0.4954(6) 0.7428(13) 0.029(4) Uani 1 1 d . . .
C7 C 0.7418(8) 0.4443(6) 1.0363(14) 0.035(4) Uani 1 1 d . . .
H7 H 0.7276 0.4719 1.0002 0.042 Uiso 1 1 calc R . .
C8 C 0.7507(11) 0.4387(10) 1.1387(16) 0.065(7) Uani 1 1 d . . .
H8 H 0.7436 0.4625 1.1722 0.078 Uiso 1 1 calc R . .
C9 C 0.7692(9) 0.4002(7) 1.1895(16) 0.037(4) Uani 1 1 d . . .
H9 H 0.7732 0.3963 1.2575 0.045 Uiso 1 1 calc R . .
C10 C 0.7827(9) 0.3656(6) 1.1444(15) 0.040(4) Uani 1 1 d . . .
H10 H 0.7970 0.3383 1.1823 0.048 Uiso 1 1 calc R . .
C11 C 0.7748(9) 0.3712(6) 1.0360(14) 0.039(4) Uani 1 1 d . . .
C12 C 0.7826(8) 0.3396(6) 0.9705(15) 0.036(4) Uani 1 1 d . . .
C13 C 0.8097(10) 0.2953(7) 1.0085(16) 0.051(5) Uani 1 1 d . . .
C14 C 0.8214(10) 0.2678(6) 0.9464(17) 0.042(5) Uani 1 1 d . . .
C15 C 0.8010(11) 0.2829(7) 0.8393(18) 0.051(5) Uani 1 1 d . . .
C16 C 0.7761(9) 0.3250(6) 0.7989(16) 0.040(4) Uani 1 1 d . . .
H16 H 0.7645 0.3338 0.7274 0.048 Uiso 1 1 calc R . .
C17 C 0.7681(8) 0.3545(5) 0.8649(14) 0.029(4) Uani 1 1 d . . .
C18 C 0.8512(11) 0.2245(8) 0.990(2) 0.057(6) Uani 1 1 d . . .
C19 C 0.6702(9) 0.4150(6) 0.5753(14) 0.037(4) Uani 1 1 d . . .
H19 H 0.6250 0.4094 0.5655 0.044 Uiso 1 1 calc R . .
C20 C 0.6675(9) 0.4164(6) 0.4774(15) 0.038(4) Uani 1 1 d . . .
H20 H 0.6212 0.4124 0.4021 0.046 Uiso 1 1 calc R . .
C21 C 0.7373(9) 0.4239(6) 0.4942(15) 0.038(5) Uani 1 1 d . . .
H21 H 0.7380 0.4244 0.4299 0.046 Uiso 1 1 calc R . .
C22 C 0.8004(10) 0.4302(6) 0.6012(15) 0.038(4) Uani 1 1 d . . .
H22 H 0.8458 0.4362 0.6119 0.046 Uiso 1 1 calc R . .
C23 C 0.8024(9) 0.4281(5) 0.7019(13) 0.026(4) Uani 1 1 d . . .
C24 C 0.8673(9) 0.4326(5) 0.8261(14) 0.028(4) Uani 1 1 d . . .
C25 C 0.9406(9) 0.4385(6) 0.8698(14) 0.030(4) Uani 1 1 d . . .
C26 C 1.0038(8) 0.4441(5) 0.9940(13) 0.029(4) Uani 1 1 d . . .
C27 C 0.9846(9) 0.4384(6) 1.0682(13) 0.033(4) Uani 1 1 d . . .
C28 C 0.9110(8) 0.4305(5) 1.0287(13) 0.027(4) Uani 1 1 d . . .
H28 H 0.9013 0.4270 1.0830 0.032 Uiso 1 1 calc R . .
C29 C 0.8502(8) 0.4277(5) 0.9077(13) 0.022(3) Uani 1 1 d . . .
C30 C 1.0802(9) 0.4509(6) 1.0315(14) 0.034(4) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 '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
C17 Ir1 C29 85.0(6) . . ?
C17 Ir1 N4 79.3(6) . . ?
C29 Ir1 N4 95.8(5) . . ?
C17 Ir1 N6 96.4(6) . . ?
C29 Ir1 N6 80.6(5) . . ?
N4 Ir1 N6 174.8(5) . . ?
C17 Ir1 N3 175.9(6) . . ?
C29 Ir1 N3 96.2(5) . . ?
N4 Ir1 N3 96.6(5) . . ?
N6 Ir1 N3 87.7(5) . . ?
C17 Ir1 N1 102.6(6) . . ?
C29 Ir1 N1 171.4(5) . . ?
N4 Ir1 N1 89.6(5) . . ?
N6 Ir1 N1 94.3(5) . . ?
N3 Ir1 N1 76.5(5) . . ?
C3 N1 N2 105.8(12) . . ?
C3 N1 Ir1 142.2(12) . . ?
N2 N1 Ir1 111.5(9) . . ?
C1 N2 N1 109.3(13) . . ?
C1 N2 C6 132.0(15) . . ?
N1 N2 C6 118.5(12) . . ?
C6 N3 Ir1 120.5(11) . . ?
C11 N4 C7 120.4(14) . . ?
C11 N4 Ir1 117.4(11) . . ?
C7 N4 Ir1 122.2(11) . . ?
C19 N6 C23 120.9(14) . . ?
C19 N6 Ir1 123.0(12) . . ?
C23 N6 Ir1 115.9(10) . . ?
C2 C1 N2 107.2(14) . . ?
C2 C1 C4 130.2(15) . . ?
N2 C1 C4 122.6(15) . . ?
C1 C2 C3 106.7(14) . . ?
N1 C3 C2 111.0(15) . . ?
N1 C3 C5 120.0(15) . . ?
C2 C3 C5 129.0(15) . . ?
O1 C6 N3 129.4(15) . . ?
O1 C6 N2 117.7(14) . . ?
N3 C6 N2 112.8(14) . . ?
C8 C7 N4 121.6(19) . . ?
C9 C8 C7 120(2) . . ?
C8 C9 C10 120.7(18) . . ?
C9 C10 C11 119.8(17) . . ?
N4 C11 C12 113.0(15) . . ?
N4 C11 C10 117.4(16) . . ?
C12 C11 C10 129.5(17) . . ?
C17 C12 C11 116.7(16) . . ?
C17 C12 C13 118.3(16) . . ?
C11 C12 C13 124.7(16) . . ?
C14 C13 F1 117.4(18) . . ?
C14 C13 C12 121.8(17) . . ?
F1 C13 C12 120.7(18) . . ?
C13 C14 C15 117.6(18) . . ?
C13 C14 C18 120.0(19) . . ?
C15 C14 C18 122.3(19) . . ?
C16 C15 F2 119.1(19) . . ?
C16 C15 C14 123.2(18) . . ?
F2 C15 C14 117.6(19) . . ?
C15 C16 C17 119.9(18) . . ?
C16 C17 C12 118.8(16) . . ?
C16 C17 Ir1 127.7(13) . . ?
C12 C17 Ir1 113.5(12) . . ?
N5 C18 C14 178(2) . . ?
N6 C19 C20 122.6(16) . . ?
C19 C20 C21 118.0(15) . . ?
C22 C21 C20 118.8(15) . . ?
C21 C22 C23 122.4(16) . . ?
N6 C23 C22 117.1(14) . . ?
N6 C23 C24 113.3(13) . . ?
C22 C23 C24 129.6(15) . . ?
C25 C24 C29 118.3(14) . . ?
C25 C24 C23 125.7(14) . . ?
C29 C24 C23 115.9(14) . . ?
C24 C25 F3 121.9(14) . . ?
C24 C25 C26 124.4(14) . . ?
F3 C25 C26 113.3(13) . . ?
C27 C26 C30 125.1(14) . . ?
C27 C26 C25 114.6(13) . . ?
C30 C26 C25 120.1(14) . . ?
F4 C27 C28 121.6(14) . . ?
F4 C27 C26 115.1(14) . . ?
C28 C27 C26 123.3(14) . . ?
C27 C28 C29 120.8(14) . . ?
C28 C29 C24 118.3(13) . . ?
C28 C29 Ir1 127.5(10) . . ?
C24 C29 Ir1 114.2(11) . . ?
N7 C30 C26 177.5(19) . . ?
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 C17 1.979(16) . ?
Ir1 C29 1.986(14) . ?
Ir1 N4 2.050(13) . ?
Ir1 N6 2.060(13) . ?
Ir1 N3 2.071(14) . ?
Ir1 N1 2.148(12) . ?
F1 C13 1.36(2) . ?
F2 C15 1.37(2) . ?
F3 C25 1.369(16) . ?
F4 C27 1.327(17) . ?
O1 C6 1.242(19) . ?
N1 C3 1.300(19) . ?
N1 N2 1.397(18) . ?
N2 C1 1.361(17) . ?
N2 C6 1.43(2) . ?
N3 C6 1.316(19) . ?
N4 C11 1.31(2) . ?
N4 C7 1.37(2) . ?
N5 C18 1.16(3) . ?
N6 C19 1.310(19) . ?
N6 C23 1.37(2) . ?
N7 C30 1.135(19) . ?
C1 C2 1.35(2) . ?
C1 C4 1.50(2) . ?
C2 C3 1.40(2) . ?
C3 C5 1.46(3) . ?
C7 C8 1.37(2) . ?
C8 C9 1.30(3) . ?
C9 C10 1.36(2) . ?
C10 C11 1.46(2) . ?
C11 C12 1.42(2) . ?
C12 C17 1.42(2) . ?
C12 C13 1.43(3) . ?
C13 C14 1.35(3) . ?
C14 C15 1.38(3) . ?
C14 C18 1.43(3) . ?
C15 C16 1.37(3) . ?
C16 C17 1.39(2) . ?
C19 C20 1.37(2) . ?
C20 C21 1.42(2) . ?
C21 C22 1.30(2) . ?
C22 C23 1.42(2) . ?
C23 C24 1.45(2) . ?
C24 C25 1.34(2) . ?
C24 C29 1.44(2) . ?
C25 C26 1.45(2) . ?
C26 C27 1.37(2) . ?
C26 C30 1.43(2) . ?
C27 C28 1.37(2) . ?
C28 C29 1.40(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 N7 0.86 2.35 3.198(19) 167.3 5_767
