Combined Experimental and Computational Study of cis-trans Isomerism in Bis(l-valinato)copper(II)
Marijana Marković; Nenad Judaš; Jasmina Sabolović; Inorganic Chemistry 50 (2011) 3632–3644; doi:10.1021/ic102585f

data_4324890
_publ_section_title
;
 Combined Experimental and Computational Study of cis-trans Isomerism in
 Bis(l-valinato)copper(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3632
_journal_page_last               3644
_journal_paper_doi               10.1021/ic102585f
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C10 H20 Cu1 N2 O4'
_chemical_formula_sum            'C10 H20 Cu N2 O4'
_chemical_formula_weight         295.8
_chemical_name_common            'trans copper(II) valinate'
_chemical_name_systematic
;
trans bis(valinato)copper(II)
;
_space_group_IT_number           1
_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                79.356(5)
_cell_angle_beta                 89.844(6)
_cell_angle_gamma                79.420(6)
_cell_formula_units_Z            1
_cell_length_a                   4.9048(4)
_cell_length_b                   5.2422(3)
_cell_length_c                   12.2131(8)
_cell_measurement_reflns_used    342
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      4
_cell_volume                     303.21(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7471
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         4.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.806
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
N.W. Alcock (1970). Cryst. Computing, p271
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             155
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), 1123 Friedel pairs'
_refine_ls_abs_structure_Flack   0.032(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2770
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+0.1210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0513
_reflns_number_gt                2766
_reflns_number_total             2770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102585f_si_002_1.cif
_cod_data_source_block           marijana_trans
_cod_original_sg_symbol_Hall     p_1
_cod_original_sg_symbol_H-M      P_1
_cod_original_formula_sum        'C10 H20 Cu1 N2 O4'
_cod_database_code               4324890