#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:46:06 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223854 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/08/7700836.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_7700836
loop_
_publ_author_name
'Sanchis-Perucho, Adrián'
'Martínez-Lillo, José'
_publ_section_title
;
 Ferromagnetic exchange interaction in a new Ir(iv)-Cu(ii) chain based on
 the hexachloroiridate(iv) anion.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13925
_journal_page_last               13930
_journal_paper_doi               10.1039/c9dt02884f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '2(C16 H36 N), Ir Cl6'
_chemical_formula_sum            'C32 H72 Cl6 Ir N2'
_chemical_formula_weight         889.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-06-11 deposited with the CCDC.    2019-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.4515(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9603(7)
_cell_length_b                   18.0756(7)
_cell_length_c                   17.0086(6)
_cell_measurement_reflns_used    10333
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      35.09
_cell_measurement_theta_min      2.56
_cell_volume                     3937.4(3)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    diamond
_computing_publication_material  diamond
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            114370
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.566
_diffrn_reflns_theta_min         2.253
_exptl_absorpt_coefficient_mu    3.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1828
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   0.746
_exptl_transmission_factor_min   0.681
_refine_diff_density_max         0.769
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.332
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         5519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.332
_refine_ls_R_factor_all          0.0158
_refine_ls_R_factor_gt           0.0124
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0330P)²+0.2576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0393
_refine_ls_wR_factor_ref         0.0553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5309
_reflns_number_total             5519
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02884f2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700836--7700837.cif.
;
_cod_original_cell_volume        3937.5(3)
_cod_database_code               7700836
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ir1 Ir 0.5000 0.37120(2) 0.7500 0.01179(4) Uani 1 2 d S T P
Cl1 Cl 0.5000 0.50011(3) 0.7500 0.01708(11) Uani 1 2 d S T P
Cl2 Cl 0.58031(4) 0.37303(2) 0.65360(3) 0.01895(9) Uani 1 1 d . . .
Cl3 Cl 0.5000 0.24215(3) 0.7500 0.01982(11) Uani 1 2 d S T P
Cl4 Cl 0.66225(4) 0.37121(2) 0.86377(3) 0.01873(9) Uani 1 1 d . . .
N1 N 0.35919(11) 0.64902(8) 0.87540(9) 0.0134(2) Uani 1 1 d . . .
C1 C 0.73880(14) 0.55680(10) 0.96566(12) 0.0212(3) Uani 1 1 d . . .
H1A H 0.7819 0.5149 0.9965 0.032 Uiso 1 1 calc R U .
H1B H 0.7732 0.6032 0.9917 0.032 Uiso 1 1 calc R U .
H1C H 0.7297 0.5553 0.9055 0.032 Uiso 1 1 calc R U .
C2 C 0.63272(13) 0.55227(9) 0.97078(10) 0.0169(3) Uani 1 1 d . . .
H2A H 0.6429 0.5525 1.0318 0.020 Uiso 1 1 calc R U .
H2B H 0.5993 0.5047 0.9456 0.020 Uiso 1 1 calc R U .
C3 C 0.55897(14) 0.61595(9) 0.92427(11) 0.0157(3) Uani 1 1 d . . .
H3A H 0.5843 0.6631 0.9552 0.019 Uiso 1 1 calc R U .
H3B H 0.5556 0.6213 0.8653 0.019 Uiso 1 1 calc R U .
C4 C 0.45154(13) 0.59708(9) 0.92192(10) 0.0150(3) Uani 1 1 d . . .
H4A H 0.4585 0.5926 0.9820 0.018 Uiso 1 1 calc R U .
H4B H 0.4324 0.5475 0.8955 0.018 Uiso 1 1 calc R U .
C5 C 0.36531(13) 0.68091(9) 0.79538(10) 0.0143(3) Uani 1 1 d . . .
H5A H 0.3712 0.6397 0.7593 0.017 Uiso 1 1 calc R U .
H5B H 0.4297 0.7110 0.8122 0.017 Uiso 1 1 calc R U .
C6 C 0.27223(14) 0.72885(9) 0.74190(11) 0.0174(3) Uani 1 1 d . . .
H6A H 0.2773 0.7773 0.7704 0.021 Uiso 1 1 calc R U .
H6B H 0.2068 0.7046 0.7379 0.021 Uiso 1 1 calc R U .
C7 C 0.26877(15) 0.74093(10) 0.65159(10) 0.0206(3) Uani 1 1 d . . .
H7A H 0.2726 0.6922 0.6265 0.025 Uiso 1 1 calc R U .
H7B H 0.2008 0.7635 0.6155 0.025 Uiso 1 1 calc R U .
C8 C 0.35540(17) 0.78966(11) 0.64819(13) 0.0291(4) Uani 1 1 d . . .
H8A H 0.3477 0.7948 0.5886 0.044 Uiso 1 1 calc R U .
H8B H 0.4232 0.7671 0.6822 0.044 Uiso 1 1 calc R U .
H8C H 0.3514 0.8386 0.6715 0.044 Uiso 1 1 calc R U .
C9 C 0.5008(2) 0.87858(11) 1.06249(17) 0.0322(5) Uani 1 1 d . . .
H9A H 0.4812 0.9130 1.0981 0.048 Uiso 1 1 calc R U .
H9B H 0.5096 0.9059 1.0160 0.048 Uiso 1 1 calc R U .
H9C H 0.5667 0.8541 1.0977 0.048 Uiso 1 1 calc R U .
C10 C 0.41570(14) 0.82077(10) 1.02477(11) 0.0222(4) Uani 1 1 d . . .
H10A H 0.3491 0.8460 0.9905 0.027 Uiso 1 1 calc R U .
H10B H 0.4063 0.7941 1.0721 0.027 Uiso 1 1 calc R U .
C11 C 0.44005(14) 0.76489(9) 0.96812(11) 0.0191(3) Uani 1 1 d . . .
H11A H 0.4477 0.7906 0.9196 0.023 Uiso 1 1 calc R U .
H11B H 0.5064 0.7391 1.0016 0.023 Uiso 1 1 calc R U .
C12 C 0.35138(13) 0.70958(9) 0.93484(10) 0.0160(3) Uani 1 1 d . . .
H12A H 0.2859 0.7373 0.9041 0.019 Uiso 1 1 calc R U .
H12B H 0.3450 0.6855 0.9848 0.019 Uiso 1 1 calc R U .
C13 C 0.26072(13) 0.60240(9) 0.85324(11) 0.0162(3) Uani 1 1 d . . .
H13A H 0.2667 0.5743 0.9049 0.019 Uiso 1 1 calc R U .
H13B H 0.2003 0.6362 0.8388 0.019 Uiso 1 1 calc R U .
C14 C 0.23782(13) 0.54810(9) 0.77973(11) 0.0179(3) Uani 1 1 d . . .
H14A H 0.2995 0.5162 0.7907 0.021 Uiso 1 1 calc R U .
H14B H 0.2228 0.5755 0.7257 0.021 Uiso 1 1 calc R U .
C15 C 0.14435(15) 0.50052(11) 0.77121(13) 0.0257(4) Uani 1 1 d . . .
H15A H 0.0844 0.5330 0.7643 0.031 Uiso 1 1 calc R U .
H15B H 0.1614 0.4714 0.8244 0.031 Uiso 1 1 calc R U .
C16 C 0.11332(16) 0.44787(11) 0.69490(12) 0.0267(4) Uani 1 1 d . . .
H16A H 0.0527 0.4186 0.6915 0.040 Uiso 1 1 calc R U .
H16B H 0.1718 0.4147 0.7022 0.040 Uiso 1 1 calc R U .
H16C H 0.0956 0.4765 0.6420 0.040 Uiso 1 1 calc R U .
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
Cl4 Ir1 Cl4 179.993(18) 2_656 .
Cl4 Ir1 Cl2 90.200(18) 2_656 2_656
Cl4 Ir1 Cl2 89.798(18) . 2_656
Cl4 Ir1 Cl2 89.800(18) 2_656 .
Cl4 Ir1 Cl2 90.201(18) . .
Cl2 Ir1 Cl2 178.369(18) 2_656 .
Cl4 Ir1 Cl1 89.997(9) 2_656 .
Cl4 Ir1 Cl1 89.996(9) . .
Cl2 Ir1 Cl1 89.185(9) 2_656 .
Cl2 Ir1 Cl1 89.184(9) . .
Cl4 Ir1 Cl3 90.003(9) 2_656 .
Cl4 Ir1 Cl3 90.004(9) . .
Cl2 Ir1 Cl3 90.815(9) 2_656 .
Cl2 Ir1 Cl3 90.816(9) . .
Cl1 Ir1 Cl3 180.0 . .
C5 N1 C12 111.61(12) . .
C5 N1 C13 110.87(12) . .
C12 N1 C13 105.39(12) . .
C5 N1 C4 111.12(12) . .
C12 N1 C4 111.39(12) . .
C13 N1 C4 106.19(12) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C1 C2 C3 113.49(14) . .
C1 C2 H2A 108.9 . .
C3 C2 H2A 108.9 . .
C1 C2 H2B 108.9 . .
C3 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
C4 C3 C2 107.26(14) . .
C4 C3 H3A 110.3 . .
C2 C3 H3A 110.3 . .
C4 C3 H3B 110.3 . .
C2 C3 H3B 110.3 . .
H3A C3 H3B 108.5 . .
C3 C4 N1 119.52(13) . .
C3 C4 H4A 107.4 . .
N1 C4 H4A 107.4 . .
C3 C4 H4B 107.4 . .
N1 C4 H4B 107.4 . .
H4A C4 H4B 107.0 . .
N1 C5 C6 114.44(13) . .
N1 C5 H5A 108.7 . .
C6 C5 H5A 108.7 . .
N1 C5 H5B 108.7 . .
C6 C5 H5B 108.7 . .
H5A C5 H5B 107.6 . .
C5 C6 C7 110.99(14) . .
C5 C6 H6A 109.4 . .
C7 C6 H6A 109.4 . .
C5 C6 H6B 109.4 . .
C7 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
C8 C7 C6 114.42(15) . .
C8 C7 H7A 108.7 . .
C6 C7 H7A 108.7 . .
C8 C7 H7B 108.7 . .
C6 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C10 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C9 C10 C11 112.88(17) . .
C9 C10 H10A 109.0 . .
C11 C10 H10A 109.0 . .
C9 C10 H10B 109.0 . .
C11 C10 H10B 109.0 . .
H10A C10 H10B 107.8 . .
C12 C11 C10 108.59(15) . .
C12 C11 H11A 110.0 . .
C10 C11 H11A 110.0 . .
C12 C11 H11B 110.0 . .
C10 C11 H11B 110.0 . .
H11A C11 H11B 108.4 . .
C11 C12 N1 117.30(14) . .
C11 C12 H12A 108.0 . .
N1 C12 H12A 108.0 . .
C11 C12 H12B 108.0 . .
N1 C12 H12B 108.0 . .
H12A C12 H12B 107.2 . .
C14 C13 N1 115.69(13) . .
C14 C13 H13A 108.4 . .
N1 C13 H13A 108.4 . .
C14 C13 H13B 108.4 . .
N1 C13 H13B 108.4 . .
H13A C13 H13B 107.4 . .
C13 C14 C15 109.58(14) . .
C13 C14 H14A 109.8 . .
C15 C14 H14A 109.8 . .
C13 C14 H14B 109.8 . .
C15 C14 H14B 109.8 . .
H14A C14 H14B 108.2 . .
C14 C15 C16 112.08(16) . .
C14 C15 H15A 109.2 . .
C16 C15 H15A 109.2 . .
C14 C15 H15B 109.2 . .
C16 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 Cl4 2.3208(5) 2_656
Ir1 Cl4 2.3208(5) .
Ir1 Cl2 2.3259(5) 2_656
Ir1 Cl2 2.3259(5) .
Ir1 Cl1 2.3300(6) .
Ir1 Cl3 2.3327(6) .
N1 C5 1.511(2) .
N1 C12 1.523(2) .
N1 C13 1.526(2) .
N1 C4 1.535(2) .
C1 C2 1.520(2) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.537(2) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.523(2) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.525(2) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.533(2) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.516(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.520(3) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.525(2) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.515(2) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.520(2) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.521(2) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.527(3) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
