Controlling the coordination modes of a new and highly flexible ligand bearing two N-heterocyclic carbene moieties at a bipyridine backbone
Deißler, Christine; Rominger, Frank; Kunz, Doris; Dalton Transactions  (2009) 7152–; doi:10.1039/b907041a

data_7002041
_publ_section_title
;
 Controlling the coordination modes of a new and highly flexible ligand
 bearing two N-heterocyclic carbene moieties at a bipyridine backbone
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              7152
_journal_paper_doi               10.1039/b907041a
_journal_year                    2009
_chemical_formula_sum            'C44 H46 B2 Cu2 F8 N14'
_chemical_formula_weight         1071.64
_chemical_name_common            '18 in manuscript'
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.756(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.200(2)
_cell_length_b                   8.9069(8)
_cell_length_c                   24.425(2)
_cell_measurement_reflns_used    3560
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.72
_cell_measurement_theta_min      2.29
_cell_volume                     4806.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38103
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  0.9444
_exptl_absorpt_correction_T_min  0.8304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         8522
_refine_ls_number_restraints     423
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0895
_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^)+(0.0493P)^2^+11.4858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.1777
_reflns_number_gt                6414
_reflns_number_total             8522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907041a.txt
_cod_data_source_block           cd28
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4806.7(8)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7002041