#------------------------------------------------------------------------------
#$Date: 2022-09-14 16:31:13 +0200 (Wed 14 de Sep de 2022) $
#$Revision: 277831 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/07/1100790.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_1100790
loop_
_publ_author_name
'Hidenobu Kajitani'
'Yoshiaki Tanabe'
'Shigeki Kuwata'
'Masakazu Iwasaki'
'Youichi Ishii'
_publ_section_title
;
 Cyanamido-Bridged Diiridium Complex: a Reactive Building Block for
 Polynuclear Cyanamido Complexes
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2251
_journal_page_last               2254
_journal_paper_doi               10.1021/om048978i
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C25 H39 Ir2 N4 P '
_chemical_formula_sum            'C25 H39 Ir2 N4 P'
_chemical_formula_weight         811.02
_chemical_melting_point          ?
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.199(5)
_cell_length_b                   13.714(5)
_cell_length_c                   9.781(3)
_cell_measurement_reflns_used    22586
_cell_measurement_temperature    108.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2575(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9958
_diffrn_measured_fraction_theta_max 0.9958
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.103
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24765
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    10.435
_exptl_absorpt_correction_T_max  0.593
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1544.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.60
_refine_diff_density_min         -2.21
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2557
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[1.3500σ(Fo²) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                2557
_reflns_number_total             3028
_reflns_threshold_expression     F²>3.0σ(F²)
_cod_original_formula_sum        'C25 H39 Ir2 N4 P '
_cod_database_code               1100790
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 +X,1/2-Y,+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,1/2-Z
7 -X,1/2+Y,-Z
8 1/2+X,+Y,1/2-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir(1) Ir 0.22217(2) 0.2500 0.03820(4) 0.0080(1) Uani 1.00 2 d S . .
Ir(2) Ir 0.06294(2) 0.2500 0.16486(4) 0.0086(1) Uani 1.00 2 d S . .
P(1) P 0.1780(2) 0.2500 -0.1769(3) 0.0119(7) Uani 1.00 2 d S . .
N(1) N 0.1370(4) 0.1611(5) 0.0944(6) 0.012(2) Uani 1.00 1 d . . .
N(2) N 0.1437(4) -0.0171(5) 0.1324(7) 0.019(2) Uani 1.00 1 d . . .
C(1) C 0.1404(4) 0.0682(6) 0.1149(7) 0.009(2) Uani 1.00 1 d . . .
C(2) C 0.3336(7) 0.2500 -0.015(1) 0.017(3) Uani 1.00 2 d S . .
C(3) C 0.3171(4) 0.1658(6) 0.0665(8) 0.015(2) Uani 1.00 1 d . . .
C(4) C 0.2956(4) 0.1986(6) 0.2009(8) 0.012(2) Uani 1.00 1 d . . .
C(5) C 0.3673(8) 0.25000(1) -0.152(1) 0.026(4) Uani 1.00 2 d S . .
C(6) C 0.3268(5) 0.0617(7) 0.0210(8) 0.020(2) Uani 1.00 1 d . . .
C(7) C 0.2720(5) 0.1323(6) 0.3161(9) 0.017(2) Uani 1.00 1 d . . .
C(8) C 0.0018(4) 0.1963(6) 0.3332(7) 0.010(2) Uani 1.00 1 d . . .
C(9) C -0.0306(5) 0.1631(6) 0.2084(8) 0.014(2) Uani 1.00 1 d . . .
C(10) C -0.0474(6) 0.2500 0.128(1) 0.016(3) Uani 1.00 2 d S . .
C(11) C 0.0313(5) 0.1312(6) 0.4429(7) 0.018(2) Uani 1.00 1 d . . .
C(12) C -0.0406(4) 0.0609(6) 0.1676(8) 0.016(2) Uani 1.00 1 d . . .
C(13) C -0.0815(8) 0.25000(1) -0.007(1) 0.025(4) Uani 1.00 2 d S . .
C(14) C 0.0839(6) 0.25000(1) -0.191(1) 0.023(3) Uani 1.00 2 d S . .
C(15) C 0.2034(5) 0.1464(6) -0.279(1) 0.025(2) Uani 1.00 1 d . . .
H(1) H 0.3726 0.1844 -0.1826 0.032 Uiso 0.50 1 c R . .
H(2) H 0.3400 0.2858 -0.2156 0.032 Uiso 0.50 1 c R . .
H(3) H 0.4118 0.2798 -0.1432 0.032 Uiso 0.50 1 c R . .
H(4) H 0.3750 0.0507 0.0059 0.024 Uiso 1.00 1 c R . .
H(5) H 0.3018 0.0491 -0.0610 0.024 Uiso 1.00 1 c R . .
H(6) H 0.3107 0.0192 0.0912 0.024 Uiso 1.00 1 c R . .
H(7) H 0.3092 0.0895 0.3396 0.020 Uiso 1.00 1 c R . .
H(8) H 0.2327 0.0947 0.2893 0.020 Uiso 1.00 1 c R . .
H(9) H 0.2603 0.1716 0.3929 0.020 Uiso 1.00 1 c R . .
H(10) H -0.0056 0.0926 0.4785 0.021 Uiso 1.00 1 c R . .
H(11) H 0.0505 0.1704 0.5140 0.021 Uiso 1.00 1 c R . .
H(12) H 0.0664 0.0894 0.4069 0.021 Uiso 1.00 1 c R . .
H(13) H -0.0688 0.0291 0.2340 0.019 Uiso 1.00 1 c R . .
H(14) H -0.0630 0.0583 0.0810 0.019 Uiso 1.00 1 c R . .
H(15) H 0.0032 0.0288 0.1621 0.019 Uiso 1.00 1 c R . .
H(16) H -0.0886 0.3157 -0.0360 0.030 Uiso 0.50 1 c R . .
H(17) H -0.0522 0.2172 -0.0704 0.030 Uiso 0.50 1 c R . .
H(18) H -0.1250 0.2172 -0.0017 0.029 Uiso 0.50 1 c R . .
H(19) H 0.0660 0.3100 -0.1560 0.027 Uiso 0.50 1 c R . .
H(20) H 0.0712 0.2500 -0.2842 0.027 Uiso 1.00 2 c R . .
H(21) H 0.0653 0.1969 -0.1395 0.027 Uiso 0.50 1 c R . .
H(22) H 0.2526 0.1386 -0.2786 0.030 Uiso 1.00 1 c R . .
H(23) H 0.1879 0.1559 -0.3705 0.030 Uiso 1.00 1 c R . .
H(24) H 0.1822 0.0893 -0.2422 0.030 Uiso 1.00 1 c R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.444 7.990
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
