Amidine- and amidinate-functionalised N-heterocyclic carbene complexes of silver and chromium.
Conde-Guadano, Susana; Hanton, Martin; Tooze, Robert P.; Danopoulos, Andreas A.; Braunstein, Pierre; Dalton transactions (Cambridge, England : 2003) 41 (2012) 12558–12567; doi:10.1039/c2dt31619f

data_7030318
_publ_section_title
;
 Amidine- and amidinate-functionalised N-heterocyclic carbene complexes of
 silver and chromium.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12558
_journal_page_last               12567
_journal_paper_doi               10.1039/c2dt31619f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         C46H66N4Cl1Cr1O1
_chemical_formula_sum            'C46 H66 Cl Cr N4 O'
_chemical_formula_weight         778.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4973(4)
_cell_length_b                   16.0212(4)
_cell_length_c                   18.7006(4)
_cell_measurement_reflns_used    78790
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     4343.48(19)
_computing_cell_refinement
;
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
;
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
;
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
;
_computing_molecular_graphics    'ORTEP-3 Farrugia 1997'
_computing_publication_material  'WinGX Farrugia 1997'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
;
'Bruker-Nonius APEX II CCD camera on \k-goniostat'
;
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30195
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.9928
_exptl_absorpt_correction_T_min  0.9476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'SADABS 2007/2 (Sheldrick, G.M., 2007)'
;
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9596
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+4.4226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                7847
_reflns_number_total             9596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31619f.txt
_cod_data_source_block           complex8
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7030318