Bis[<i>N</i>-benzyl-2-(quinolin-8-yloxy)acetamide]dichloridocopper(II) acetonitrile solvate monohydrate
Wang, Yuan; Wu, Wei-Na; Zhao, Rui-Qi; Zhang, Ai-Yun; Qin, Bao-Feng; Acta Crystallographica Section E 66 (2010) m292–; doi:10.1107/S1600536810005453

data_2225396
_publ_section_title
;
 Bis[<i>N</i>-benzyl-2-(quinolin-8-yloxy)acetamide]dichloridocopper(II)
 acetonitrile solvate monohydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m292
_journal_paper_doi               10.1107/S1600536810005453
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu Cl2 (C18 H16 N2 O2)2], C2 H3 N, H2 O'
_chemical_formula_moiety         'C36 H32 Cl2 Cu N4 O4, C2 H3 N, H2 O'
_chemical_formula_sum            'C38 H37 Cl2 Cu N5 O5'
_chemical_formula_weight         778.17
_chemical_name_systematic
;
Bis[<i>N</i>-benzyl-2-(quinolin-8-yloxy)acetamide]dichloridocopper(II)
 acetonitrile solvate monohydrate
;
_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                78.927(3)
_cell_angle_beta                 78.995(3)
_cell_angle_gamma                86.366(3)
_cell_formula_units_Z            2
_cell_length_a                   10.202(3)
_cell_length_b                   13.253(4)
_cell_length_c                   14.009(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      1.96
_cell_volume                     1824.0(9)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega 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  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19499
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sadabs; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.851
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         7457
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1001P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1859
_reflns_number_gt                4374
_reflns_number_total             7457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            vm2018.cif
_cod_data_source_block           I
_cod_database_code               2225396
_cod_database_fobs_code          2225396