Aqua[bis(2-ethyl-5-methyl-1<i>H</i>-imidazol-4-yl-κ<i>N</i>^3^)methane]oxalatocopper(II) dihydrate
Luo, Yang-Hui; Qian, Xiao-Min; Gao, Ge; Li, Jin-Feng; Mao, Shu-Lin; Acta Crystallographica Section E 67 (2011) m172–; doi:10.1107/S1600536811001012

data_2229028
_publ_section_title
;
 Aqua[bis(2-ethyl-5-methyl-1<i>H</i>-imidazol-4-yl-\k<i>N</i>^3^)methane]oxalatocopper(II)
 dihydrate
;
_journal_coeditor_code           DN2649
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m172
_journal_paper_doi               10.1107/S1600536811001012
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C2 O4) (C13 H20 N4) (H2 O)], 2H2 O'
_chemical_formula_moiety         'C15 H22 Cu N4 O5, 2(H2 O)'
_chemical_formula_sum            'C15 H26 Cu N4 O7'
_chemical_formula_weight         437.94
_chemical_name_systematic
;
Aqua[bis(2-ethyl-5-methyl-1<i>H</i>-imidazol-4-yl-
\k<i>N</i>^3^)methane]oxalatocopper(II) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 107.3040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1711(13)
_cell_length_b                   23.167(2)
_cell_length_c                   7.4400(8)
_cell_measurement_reflns_used    1383
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.027
_cell_measurement_theta_min      3.000
_cell_volume                     2002.9(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku <b>MODEL?</b> 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  0.0711
_diffrn_reflns_av_sigmaI/netI    0.1042
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10119
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  0.8760
_exptl_absorpt_correction_T_min  0.6925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                1958
_reflns_number_total             3528
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2649.cif
_cod_data_source_block           I
_cod_original_cell_volume        2002.9(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229028
_cod_database_fobs_code          2229028