Geometric Control of Ground State Multiplicity in a Copper(I) Bis(verdazyl) Complex
David J. R. Brook; Gordon T. Yee; Mike Hundley; David Rogow; Janice Wong; Khanh Van-Tu; Inorganic Chemistry 49 (2010) 8573–8577; doi:10.1021/ic1011764

data_4316548
_publ_contact_author_address
;Department of Chemistry
San Jos\'e State University
One Washington Square
San Jos\'e
CA 95192
;
_publ_contact_author_email       dbrook@science.sjsu.edu
_publ_contact_author_fax         '(408) 924-4945'
_publ_contact_author_name        'David J. R. Brook'
_publ_contact_author_phone       '(408) 924-4994'
_publ_section_title
;
 Geometric Control of Ground State Multiplicity in a Copper(I)
 Bis(verdazyl) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8573
_journal_page_last               8577
_journal_paper_doi               10.1021/ic1011764
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C32 H48 Cu N10 O2, F6 P'
_chemical_formula_sum            'C32 H48 Cu F6 N10 O2 P'
_chemical_formula_weight         813.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 123.9070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.54400(10)
_cell_length_b                   11.57640(10)
_cell_length_c                   17.1570(10)
_cell_measurement_reflns_used    3549
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      57.814
_cell_measurement_theta_min      4.511
_cell_volume                     3716.2(2)
_computing_cell_refinement       'Bruker SAINT v7.60A'
_computing_data_collection       'Bruker APEX2 v2010.3.0'
_computing_data_reduction        'Bruker SAINT v7.60A'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7432
_diffrn_reflns_theta_full        29.16
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.706
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         .765
_refine_diff_density_min         -.786
_refine_diff_density_rms         .108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         7432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0579
_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^)+(0.1012P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1701
_reflns_number_gt                5150
_reflns_number_total             7432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1011764_si_002.cif
_cod_data_source_block           cmpd4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4316548