Phenoxy-Linked Mesoionic Triazol-5-ylidenes as Platforms for Multinuclear Transition Metal Complexes
Mendoza-Espinosa, Daniel; González-Olvera, Rodrigo; Negrón-Silva, Guillermo E.; Angeles-Beltrán, Deyanira; Suárez-Castillo, Oscar R.; Álvarez-Hernández, Alejandro; Santillan, Rosa; Organometallics 34 (2015) 4529–; doi:10.1021/acs.organomet.5b00571

data_4086252
_publ_section_title
;
 Phenoxy-Linked Mesoionic Triazol-5-ylidenes as Platforms for Multinuclear
 Transition Metal Complexes
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4529
_journal_paper_doi               10.1021/acs.organomet.5b00571
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C28 H28 Cl2 I2 N6 O2'
_chemical_formula_sum            'C28 H28 Cl2 I2 N6 O2'
_chemical_formula_weight         805.26
_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                103.966(3)
_cell_angle_beta                 102.639(2)
_cell_angle_gamma                92.436(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6467(2)
_cell_length_b                   11.8508(4)
_cell_length_c                   14.0513(4)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1670.26(9)
_computing_cell_refinement       CrisAlisPro
_computing_data_collection       CrisAlisPro
_computing_data_reduction        CrisAlisPro
_computing_molecular_graphics    ORTEP
_computing_publication_material  ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'not recorded'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'phi and omega scans'
_diffrn_measurement_method       'not recorded'
_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  0.1100
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            55050
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.95
_diffrn_standards_interval_count 'not recorded'
_diffrn_standards_number         'not recorded'
_exptl_absorpt_coefficient_mu    2.076
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+0.4983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                4391
_reflns_number_total             5865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00571_si_002.cif
_cod_data_source_block           dm-10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        1670.25(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4086252