Bis(1-methyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)bis[2-(naphthalen-1-yl)acetato-κ<i>O</i>]copper(II) monohydrate
Yin, Fu-Jun; Han, Li-Jun; Yang, Shu-Ping; Xu, Xing-You; Gu, Yu; Acta Crystallographica Section E 67 (2011) m1821–; doi:10.1107/S1600536811049439

data_2232792
_publ_section_title
;
 Bis(1-methyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)bis[2-(naphthalen-1-yl)acetato-\k<i>O</i>]copper(II)
 monohydrate
;
_journal_coeditor_code           IM2340
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1821
_journal_paper_doi               10.1107/S1600536811049439
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C12 H9 O2)2 (C4 H6 N2)2], H2 O'
_chemical_formula_moiety         'C32 H30 Cu N4 O4, H2 O'
_chemical_formula_sum            'C32 H32 Cu N4 O5'
_chemical_formula_weight         616.16
_chemical_name_systematic
;
Bis(1-methyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)bis[2-(naphthalen-1-yl)acetato-
\k<i>O</i>]copper(II) 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                107.2230(10)
_cell_angle_beta                 90.295(2)
_cell_angle_gamma                90.9310(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7213(10)
_cell_length_b                   12.8689(14)
_cell_length_c                   13.5787(15)
_cell_measurement_reflns_used    1644
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.24
_cell_measurement_theta_min      2.34
_cell_volume                     1455.4(3)
_computing_cell_refinement       'SAINT (Bruker 2007)'
_computing_data_collection       'APEX2 (Bruker 2007)'
_computing_data_reduction        'SAINT'(Bruker 2007)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11175
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0371P)^2^+0.1784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                3534
_reflns_number_total             5094
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2340.cif
_cod_data_source_block           I
_cod_database_code               2232792
_cod_database_fobs_code          2232792