RuCp* Complexes of Ambidentate 4,5-Diazafluorene Derivatives: From Linkage Isomers to Coordination-Driven Self-Assembly
Annibale, Vincent T.; Batcup, Rhys; Bai, Tao; Hughes, Sarah J.; Song, Datong; Organometallics 32 (2013) 6511–; doi:10.1021/om400846f

data_4081980
_publ_section_title
;
 RuCp* Complexes of Ambidentate 4,5-Diazafluorene Derivatives: From
 Linkage Isomers to Coordination-Driven Self-Assembly
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6511
_journal_paper_doi               10.1021/om400846f
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C43 H51 Cl N2 O Ru'
_chemical_formula_weight         748.38
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                79.607(2)
_cell_angle_beta                 86.131(2)
_cell_angle_gamma                82.085(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6949(5)
_cell_length_b                   12.8439(6)
_cell_length_c                   18.2838(9)
_cell_measurement_reflns_used    35194
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.606
_cell_measurement_theta_min      2.695
_cell_volume                     1987.33(18)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35194
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.606
_diffrn_reflns_theta_min         2.695
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex 2'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       Block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         9162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+0.2473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7667
_reflns_number_total             9162
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om400846f_si_001.cif
_cod_data_source_block           13THF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4081980
_shelx_estimated_absorpt_t_min   0.041
_shelx_estimated_absorpt_t_max   0.908
_shelxl_version_number           2013-4