Propene complexes of molybdenum and tungsten stabilized by intramolecular coordination of the 1-(quinol-8-yl)indenyl ligand.
Mrózek, Ondřej; Dostál, Libor; Císařová, Ivana; Honzíček, Jan; Vinklárek, Jaromír; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12210–12218; doi:10.1039/c9dt02229e

data_7700499
_publ_section_title
;
 Propene complexes of molybdenum and tungsten stabilized by intramolecular
 coordination of the 1-(quinol-8-yl)indenyl ligand.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12210
_journal_page_last               12218
_journal_paper_doi               10.1039/c9dt02229e
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C24 H18 N3 O2 W, B F4'
_chemical_formula_sum            'C24 H18 B F4 N3 O2 W'
_chemical_formula_weight         651.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-06 deposited with the CCDC.    2019-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.2560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.2756(5)
_cell_length_b                   27.6227(11)
_cell_length_c                   15.3654(6)
_cell_measurement_reflns_used    9046
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5156
_cell_measurement_theta_min      2.2197
_cell_volume                     5210.1(4)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service v2016.1.0.1'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'NoniusKappa+Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42097
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         0.737
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.487
_exptl_absorpt_correction_T_max  0.50
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       prism
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.178
_refine_diff_density_max         3.458
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1269
_refine_ls_number_reflns         23451
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0552P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0943
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                21424
_reflns_number_total             23451
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02229e2.cif
_cod_data_source_block           jv160425w3_vinklarek_sq
_cod_depositor_comments
'Adding full bibliography for 7700495--7700499.cif.'
_cod_database_code               7700499
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.290
_shelx_estimated_absorpt_t_max   0.502
_shelx_res_checksum              79774
_shelx_fab_checksum              65550