Heterodinuclear complexes of 4,5-diazafluorene derivatives displaying η(5),κ(2)-[N,N] and η(5),κ(1)-N coordination modes.
Batcup, Rhys; Annibale, Vincent T.; Song, Datong; Dalton transactions (Cambridge, England : 2003) 43 (2014) 8951–8958; doi:10.1039/c4dt01165a

data_7030469
_publ_section_title
;
 Heterodinuclear complexes of 4,5-diazafluorene derivatives displaying
 \h(5),\k(2)-[N,N] and \h(5),\k(1)-N coordination modes.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8951
_journal_page_last               8958
_journal_paper_doi               10.1039/c4dt01165a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C39 H42 Cl2 Co N2 Ru'
_chemical_formula_weight         769.64
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.1283(7)
_cell_length_b                   17.5351(5)
_cell_length_c                   23.7893(9)
_cell_measurement_reflns_used    38703
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.497
_cell_measurement_theta_min      1.161
_cell_volume                     7562.2(5)
_computing_cell_refinement       'Bruker Apex 2 software package'
_computing_data_collection       'Bruker Apex 2 software package'
_computing_data_reduction        'Bruker Apex 2 software package'
_computing_molecular_graphics    'ORTEP-3 v2.02'
_computing_publication_material  'POV-ray v3.62'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Psi scans and Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            38703
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.161
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex 2'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       Block
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     834
_refine_ls_number_reflns         16893
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0536P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1218
_reflns_Friedel_coverage         0.952
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                9808
_reflns_number_total             16893
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt01165a1.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7030464--7030470.cif.
;
_cod_database_code               7030469
_shelx_estimated_absorpt_t_min   0.752
_shelx_estimated_absorpt_t_max   0.906
_shelxl_version_number           2013-4
_shelx_res_checksum              97796