Photochemistry of Cymantrenyl Scorpionates: Formation of a Novel Tritopic Cyclopentadienyl/Scorpionate Hybrid Ligand
Kunz, Kerstin; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias; Organometallics 28 (2009) 3079–; doi:10.1021/om900190r

data_4069430
_publ_section_title
;
 Photochemistry of Cymantrenyl Scorpionates: Formation of a Novel Tritopic
 Cyclopentadienyl/Scorpionate Hybrid Ligand
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              3079
_journal_paper_doi               10.1021/om900190r
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C31 H38 B2 K2 N12 O2'
_chemical_formula_sum            'C31 H38 B2 K2 N12 O2'
_chemical_formula_weight         710.55
_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                80.155(12)
_cell_angle_beta                 83.180(12)
_cell_angle_gamma                66.351(11)
_cell_formula_units_Z            2
_cell_length_a                   12.0820(18)
_cell_length_b                   12.2134(17)
_cell_length_c                   13.376(2)
_cell_measurement_reflns_used    6378
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      3.4
_cell_volume                     1778.7(5)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0973
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13879
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_correction_T_min  0.9456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
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_refine_diff_density_max         0.486
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6218
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1509
_reflns_number_gt                3402
_reflns_number_total             6218
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om900190r_si_001.cif
_cod_data_source_block           wa812
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1778.7(4)
_cod_database_code               4069430