(Methyl (<i>S</i>)-3-(imidazol-4-yl)-2-{6-[(<i>S</i>)-2-(imidazol-4-yl)-1-(methoxycarbonyl)ethylaminocarbonyl]pyridine-2-carbonylamino}propionato)copper(II) methanol sesquisolvate
Räisänen, Minna T.; Klinga, Martti; Leskelä, Markku; Repo, Timo; Acta Crystallographica Section E 63 (2007) m3021–m3021; doi:10.1107/S1600536807056863

data_2216375
_publ_section_title
;(Methyl
 (<i>S</i>)-3-(imidazol-4-yl)-2-{6-[(<i>S</i>)-2-(imidazol-4-yl)-1-(methoxycarbonyl)ethylaminocarbonyl]pyridine-2-carbonylamino}propionato)copper(II)
 methanol sesquisolvate
;
_journal_coeditor_code           CS2055
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3021
_journal_page_last               m3021
_journal_paper_doi               10.1107/S1600536807056863
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C21 H21 N7 O6)], 1.5C H4 O'
_chemical_formula_moiety         'C21 H21 Cu N7 O6, 1.5(C H4 O)'
_chemical_formula_sum            'C22.5 H25 Cu N7 O7.5'
_chemical_formula_weight         577.04
_chemical_name_systematic
;
(Methyl (S)-3-(imidazol-4-yl)-\
2-{6-[(S)-2-(imidazol-4-yl)-1-(methoxycarbonyl)ethylaminocarbonyl]pyridine-\
2-carbonylamino}propionato)copper(II) methanol sesquisolvate
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                   13.7010(10)
_cell_length_b                   13.7710(10)
_cell_length_c                   13.590(2)
_cell_measurement_reflns_used    23034
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.31
_cell_volume                     2564.1(5)
_computing_cell_refinement       'DirAx (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\w and \f 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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23034
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.501
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.012(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5867
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.3474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                4185
_reflns_number_total             5867
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs2055.cif
_cod_data_source_block           I
_cod_database_code               2216375
_cod_database_fobs_code          2216375