#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:44:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179075 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/37/4303707.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_4303707
loop_
_publ_author_name
'Arup Sinha'
'S. M. Wahidur Rahaman'
'Mithun Sarkar'
'Biswajit Saha'
'Prosenjit Daw'
'Jitendra K. Bera'
_publ_contact_author_address
'Department of Chemistry, IIT Kanpur, Kanpur 208016, INDIA.'
_publ_contact_author_email       jbera@iitk.ac.in
_publ_contact_author_fax         '+ 91-512-2597436'
_publ_contact_author_name        'Jitendra K. Bera'
_publ_contact_author_phone       '+ 91-512-2597336'
_publ_section_title
;
Multifaceted Coordination of Naphthyridine-Functionalized N-Heterocyclic
Carbene: A Novel "IrIII(CN)(CC)" Compound and Its Evaluation as
Transfer Hydrogenation Catalyst
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11114
_journal_page_last               11122
_journal_paper_doi               10.1021/ic901502n
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C24 H18 N4 O4 W'
_chemical_formula_sum            'C24 H18 N4 O4 W'
_chemical_formula_weight         610.27
_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                104.785(2)
_cell_angle_beta                 91.721(2)
_cell_angle_gamma                108.532(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0628(13)
_cell_length_b                   10.2021(16)
_cell_length_c                   14.552(2)
_cell_measurement_reflns_used    3224
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.54
_cell_measurement_theta_min      2.27
_cell_volume                     1089.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6101
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    5.342
_exptl_absorpt_correction_T_max  0.4000
_exptl_absorpt_correction_T_min  0.2716
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.917
_refine_diff_density_min         -2.032
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0392
_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)+(0.0294P)²+6.0756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                3913
_reflns_number_total             4270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901502n_si_002_3.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4303707
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
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.52890(3) 0.56144(3) 0.276516(17) 0.01127(9) Uani 1 1 d . . .
O1 O 0.2157(7) 0.6548(6) 0.2103(3) 0.0266(11) Uani 1 1 d . . .
O2 O 0.3654(6) 0.5778(5) 0.4733(3) 0.0257(11) Uani 1 1 d . . .
O3 O 0.2315(6) 0.2622(5) 0.2028(3) 0.0229(11) Uani 1 1 d . . .
O4 O 0.7470(6) 0.3704(5) 0.3259(3) 0.0244(11) Uani 1 1 d . . .
N4 N 0.6892(7) 0.4957(6) 0.0665(4) 0.0144(11) Uani 1 1 d . . .
N2 N 0.7450(7) 0.7894(5) 0.3157(4) 0.0123(10) Uani 1 1 d . . .
N1 N 0.6674(7) 0.8631(6) 0.4676(4) 0.0145(11) Uani 1 1 d . . .
N3 N 0.8172(6) 0.7050(6) 0.1648(4) 0.0127(11) Uani 1 1 d . . .
C23 C 0.6790(8) 0.5761(7) 0.1538(4) 0.0152(13) Uani 1 1 d . . .
C3 C 0.3474(9) 0.3744(7) 0.2291(5) 0.0177(14) Uani 1 1 d . . .
C1 C 0.3389(8) 0.6306(7) 0.2336(4) 0.0158(13) Uani 1 1 d . . .
C2 C 0.4318(8) 0.5767(7) 0.4033(5) 0.0165(13) Uani 1 1 d . . .
C17 C 0.7660(8) 0.9001(7) 0.3975(4) 0.0120(12) Uani 1 1 d . . .
C11 C 0.5709(9) 0.9209(8) 0.6231(4) 0.0211(15) Uani 1 1 d . . .
H11A H 0.4479 0.8684 0.5956 0.032 Uiso 1 1 calc R . .
H11B H 0.5772 1.0065 0.6746 0.032 Uiso 1 1 calc R . .
H11C H 0.6179 0.8585 0.6492 0.032 Uiso 1 1 calc R . .
C19 C 0.9679(8) 0.9573(7) 0.2535(5) 0.0158(13) Uani 1 1 d . . .
H19 H 1.0390 0.9722 0.2037 0.019 Uiso 1 1 calc R . .
C18 C 0.9823(8) 1.0673(7) 0.3316(5) 0.0158(13) Uani 1 1 d . . .
H18 H 1.0611 1.1610 0.3361 0.019 Uiso 1 1 calc R . .
C4 C 0.6768(9) 0.4472(7) 0.3130(4) 0.0180(14) Uani 1 1 d . . .
C12 C 0.6782(9) 0.9662(7) 0.5464(4) 0.0184(14) Uani 1 1 d . . .
C15 C 1.0042(9) 1.3057(7) 0.5048(5) 0.0195(14) Uani 1 1 d . . .
H15A H 0.9844 1.3676 0.5640 0.029 Uiso 1 1 calc R . .
H15B H 0.9755 1.3375 0.4502 0.029 Uiso 1 1 calc R . .
H15C H 1.1281 1.3117 0.5085 0.029 Uiso 1 1 calc R . .
C16 C 0.8802(8) 1.0429(7) 0.4068(4) 0.0110(12) Uani 1 1 d . . .
C13 C 0.7849(9) 1.1115(8) 0.5614(5) 0.0195(14) Uani 1 1 d . . .
H13 H 0.7858 1.1815 0.6189 0.023 Uiso 1 1 calc R . .
C20 C 0.8450(8) 0.8193(7) 0.2469(4) 0.0120(12) Uani 1 1 d . . .
C26 C 0.5993(8) 0.1202(7) -0.0760(5) 0.0169(13) Uani 1 1 d . . .
H26 H 0.5206 0.1203 -0.1258 0.020 Uiso 1 1 calc R . .
C28 C 0.7809(8) 0.0064(7) -0.0143(5) 0.0187(14) Uani 1 1 d . . .
H28 H 0.8233 -0.0721 -0.0214 0.022 Uiso 1 1 calc R . .
C27 C 0.6621(8) 0.0062(7) -0.0864(5) 0.0173(13) Uani 1 1 d . . .
H27 H 0.6243 -0.0724 -0.1427 0.021 Uiso 1 1 calc R . .
C14 C 0.8879(8) 1.1517(7) 0.4923(5) 0.0162(13) Uani 1 1 d . . .
C25 C 0.6513(8) 0.2347(7) 0.0072(4) 0.0147(13) Uani 1 1 d . . .
C30 C 0.7708(8) 0.2358(7) 0.0786(4) 0.0150(13) Uani 1 1 d . . .
H30 H 0.8081 0.3145 0.1349 0.018 Uiso 1 1 calc R . .
C22 C 0.8255(8) 0.5693(7) 0.0230(5) 0.0191(14) Uani 1 1 d . . .
H22 H 0.8558 0.5333 -0.0387 0.023 Uiso 1 1 calc R . .
C24 C 0.5662(8) 0.3503(7) 0.0210(4) 0.0155(13) Uani 1 1 d . . .
H24A H 0.5141 0.3478 -0.0422 0.019 Uiso 1 1 calc R . .
H24B H 0.4692 0.3283 0.0609 0.019 Uiso 1 1 calc R . .
C21 C 0.9069(8) 0.7006(7) 0.0838(4) 0.0174(14) Uani 1 1 d . . .
H21 H 1.0049 0.7749 0.0738 0.021 Uiso 1 1 calc R . .
C29 C 0.8367(8) 0.1220(7) 0.0680(5) 0.0189(14) Uani 1 1 d . . .
H29 H 0.9190 0.1236 0.1167 0.023 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'
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'
W W -0.8490 6.8722 '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'
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
C3 W1 C2 87.6(3) . . ?
C3 W1 C1 82.9(3) . . ?
C2 W1 C1 87.6(3) . . ?
C3 W1 C4 84.3(3) . . ?
C2 W1 C4 90.1(3) . . ?
C1 W1 C4 167.1(2) . . ?
C3 W1 C23 102.5(3) . . ?
C2 W1 C23 169.3(2) . . ?
C1 W1 C23 97.0(2) . . ?
C4 W1 C23 87.4(2) . . ?
C3 W1 N2 173.3(2) . . ?
C2 W1 N2 98.1(2) . . ?
C1 W1 N2 93.8(2) . . ?
C4 W1 N2 99.1(2) . . ?
C23 W1 N2 72.1(2) . . ?
C23 N4 C22 111.9(5) . . ?
C23 N4 C24 123.9(5) . . ?
C22 N4 C24 124.1(5) . . ?
C20 N2 C17 117.3(5) . . ?
C20 N2 W1 115.9(4) . . ?
C17 N2 W1 126.4(4) . . ?
C12 N1 C17 117.7(5) . . ?
C20 N3 C23 120.2(5) . . ?
C20 N3 C21 128.5(5) . . ?
C23 N3 C21 111.2(5) . . ?
N4 C23 N3 103.3(5) . . ?
N4 C23 W1 140.5(5) . . ?
N3 C23 W1 116.1(4) . . ?
O3 C3 W1 177.0(6) . . ?
O1 C1 W1 171.7(5) . . ?
O2 C2 W1 175.3(6) . . ?
N1 C17 N2 115.2(5) . . ?
N1 C17 C16 122.9(5) . . ?
N2 C17 C16 121.9(5) . . ?
C18 C19 C20 119.0(6) . . ?
C19 C18 C16 120.1(6) . . ?
O4 C4 W1 172.4(6) . . ?
N1 C12 C13 123.6(6) . . ?
N1 C12 C11 116.2(6) . . ?
C13 C12 C11 120.2(6) . . ?
C18 C16 C17 118.0(6) . . ?
C18 C16 C14 124.0(6) . . ?
C17 C16 C14 118.0(5) . . ?
C14 C13 C12 120.0(6) . . ?
N2 C20 N3 115.3(5) . . ?
N2 C20 C19 123.7(6) . . ?
N3 C20 C19 121.0(5) . . ?
C27 C26 C25 120.3(6) . . ?
C29 C28 C27 119.7(6) . . ?
C26 C27 C28 120.3(6) . . ?
C13 C14 C16 117.8(6) . . ?
C13 C14 C15 122.1(6) . . ?
C16 C14 C15 120.1(6) . . ?
C30 C25 C26 119.4(6) . . ?
C30 C25 C24 121.3(6) . . ?
C26 C25 C24 119.1(6) . . ?
C25 C30 C29 120.5(6) . . ?
C21 C22 N4 107.9(5) . . ?
N4 C24 C25 113.5(5) . . ?
C22 C21 N3 105.7(5) . . ?
C28 C29 C30 119.7(6) . . ?
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
W1 C3 1.937(6) . ?
W1 C2 2.015(6) . ?
W1 C1 2.022(7) . ?
W1 C4 2.055(7) . ?
W1 C23 2.196(6) . ?
W1 N2 2.336(5) . ?
O1 C1 1.159(8) . ?
O2 C2 1.164(8) . ?
O3 C3 1.185(8) . ?
O4 C4 1.150(8) . ?
N4 C23 1.347(8) . ?
N4 C22 1.390(8) . ?
N4 C24 1.464(8) . ?
N2 C20 1.339(8) . ?
N2 C17 1.379(8) . ?
N1 C12 1.322(8) . ?
N1 C17 1.368(7) . ?
N3 C20 1.393(8) . ?
N3 C23 1.395(8) . ?
N3 C21 1.401(7) . ?
C17 C16 1.425(8) . ?
C11 C12 1.509(9) . ?
C19 C18 1.350(9) . ?
C19 C20 1.419(9) . ?
C18 C16 1.413(8) . ?
C12 C13 1.413(10) . ?
C15 C14 1.512(9) . ?
C16 C14 1.425(9) . ?
C13 C14 1.383(9) . ?
C26 C27 1.385(9) . ?
C26 C25 1.394(9) . ?
C28 C29 1.391(9) . ?
C28 C27 1.399(9) . ?
C25 C30 1.391(9) . ?
C25 C24 1.518(9) . ?
C30 C29 1.400(9) . ?
C22 C21 1.345(9) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C23 N3 C20 N2 7.3(8) . . . . ?
