Distorted octahedral environments in tricarbonylrhenium(I) complexes of 5-[2-(2,4,6-trimethylphenyl)diazen-1-yl]quinolin-8-olate and 5,7-bis[2-(2-methylphenyl)diazen-1-yl]quinolin-8-olate
Schutte-Smith, Marietjie; Muller, Theunis J.; Visser, Hendrik G.; Roodt, Andreas; Acta Crystallographica Section C 69 (2013) 1467–1471; doi:10.1107/S0108270113027947

data_2019305
_publ_section_title
;
 Distorted octahedral environments in tricarbonylrhenium(I) complexes of
 5-[2-(2,4,6-trimethylphenyl)diazen-1-yl]quinolin-8-olate and
 5,7-bis[2-(2-methylphenyl)diazen-1-yl]quinolin-8-olate
;
_journal_coeditor_code           KY3040
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1467
_journal_page_last               1471
_journal_paper_doi               10.1107/S0108270113027947
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Re (C28 H23 N6 O) (C O)3]'
_chemical_formula_moiety         'C31 H23 N6 O4 Re'
_chemical_formula_sum            'C31 H23 N6 O4 Re'
_chemical_formula_weight         729.75
_chemical_name_systematic
{5,7-Bis[2-(2-methylphenyl)diazen-1-yl]quinolin-8-olato-\k^2^<i>N</i>^1^,<i>O</i>}tricarbonyl(pyridine-\k<i>N</i>)rhenium(I)
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.113(4)
_cell_angle_beta                 98.130(3)
_cell_angle_gamma                92.384(4)
_cell_formula_units_Z            2
_cell_length_a                   7.9776(6)
_cell_length_b                   11.6818(8)
_cell_length_c                   15.3994(11)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.67
_cell_volume                     1418.13(18)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21043
_diffrn_reflns_theta_full        28.16
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    4.332
_exptl_absorpt_correction_T_max  0.648
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.16
_refine_diff_density_min         -1.563
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         6726
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0155P)^2^+0.9052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0449
_reflns_number_gt                6014
_reflns_number_total             6726
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ky3040.cif
_cod_data_source_block           10lmsc12_0m
_cod_database_code               2019305