Dimeric (isoquinoline)(<i>N</i>-salicylidene-<small>D</small>,<small>L</small>-glutamato)copper(II) ethanol solvate
Langer, Vratislav; Gyepesová, Dalma; Kohútová, Mária; Valent, Aladár; Acta Crystallographica Section C 65 (2009) m208–m210; doi:10.1107/S0108270109009731

data_2017118
_publ_section_title
;Dimeric
 (isoquinoline)(<i>N</i>-salicylidene-<small>D</small>,<small>L</small>-glutamato)copper(II)
 ethanol solvate
;
_journal_coeditor_code           SK3299
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m208
_journal_page_last               m210
_journal_paper_doi               10.1107/S0108270109009731
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu2 (C12 H11 N O5)2 (C9 H7 N)2], 2C2 H6 O'
_chemical_formula_moiety         ' C42 H36 Cu2 N4 O10, 2(C2 H6 O)'
_chemical_formula_sum            'C46 H48 Cu2 N4 O12'
_chemical_formula_weight         975.98
_chemical_name_systematic
;
Bis[\m-hydrogen
<i>N</i>-(2-oxidobenzylidene)-DL-glutamato]bis[(isoquinoline)copper(II)]
ethanol disolvate
;
_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                66.477(5)
_cell_angle_beta                 69.288(3)
_cell_angle_gamma                69.139(3)
_cell_formula_units_Z            1
_cell_length_a                   9.4211(16)
_cell_length_b                   10.949(3)
_cell_length_c                   12.565(3)
_cell_measurement_reflns_used    1943
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      23.86
_cell_measurement_theta_min      2.31
_cell_volume                     1076.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction
'SAINT (Bruker, 2003) and SADABS (Sheldrick, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean '120 \mm'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8414
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.8835
_exptl_absorpt_correction_T_min  0.8083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green--blue
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'drop-like irregular'
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.521
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3744
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0564P)^2^+0.8014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                2710
_reflns_number_total             3744
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3299.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2017118
_cod_database_fobs_code          2017118