Synthesis and Structure of 6-Aminofulvene-2-aldiminate Complexes
Alexander M. Willcocks; Alexander Gilbank; Stephen P. Richards; Simon K. Brayshaw; Andrew J. Kingsley; Raj Odedra; Andrew L. Johnson; Inorganic Chemistry 50 (2011) 937–948; doi:10.1021/ic101524b

data_4324320
_publ_contact_author_address
;
Department of Chemistry,
University of Bath.
Claverton Down.
Bath.
BA2 7AY
United Kingdon
;
_publ_contact_author_email       a.l.johnson@bath.ac.uk
_publ_contact_author_fax         '+44 (0) 1225 386231'
_publ_contact_author_name
;
Dr. Andrew L. Johnson
;
_publ_contact_author_phone       '+44 (0) 1225 384467'
_publ_section_title
;
 Synthesis and Structure of 6-Aminofulvene-2-aldiminate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              937
_journal_page_last               948
_journal_paper_doi               10.1021/ic101524b
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C33 H25 Cu N4'
_chemical_formula_sum            'C33 H25 Cu N4'
_chemical_formula_weight         541.11
_chemical_name_common            2a
_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                106.474(1)
_cell_angle_beta                 97.129(2)
_cell_angle_gamma                112.271(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9170(3)
_cell_length_b                   10.8650(4)
_cell_length_c                   14.5300(6)
_cell_measurement_reflns_used    23329
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      3.84
_cell_volume                     1341.18(9)
_computing_cell_refinement       'hkl scalepack (otwinowski & minor 1997)'
_computing_data_collection
'collect, nonius program suite version 1.9 (1997)'
_computing_data_reduction
'denzo and scalepack (otwinowski & minor, 1997)'
_computing_molecular_graphics
'ortep3 for windows - l. j. farrugia, j. appl. crystallogr. 1997, 30, 565'
_computing_publication_material  'shelxtl (sheldrick, 1997)'
_computing_structure_refinement  'shelxl-97 (sheldrick, 1997)'
_computing_structure_solution    'shelxs-97 (sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'nonius kappa ccd'
_diffrn_measurement_method       '6046 images with \f and \w scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14539
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.53
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sortav (blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.058
_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     343
_refine_ls_number_reflns         6046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0114P)^2^+0.8305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                4863
_reflns_number_total             6046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101524b_si_002_2.cif
_cod_data_source_block           2a
_cod_original_cell_volume        1341.18(8)
_cod_database_code               4324320