Aqua[3,6-bis(methoxycarbonylmethyl)-3,6-diazaoctanedioato]copper(II) dihydrate
Esterhuysen, Catharine; Bredenkamp, Martin W.; van Kralingen, Leon; Adendorff, Hanelie J.; Jacobs, Edmund P.; Swart, Pieter; Acta Crystallographica Section E 62 (2006) m355–m357; doi:10.1107/S1600536806001279

data_2208180
_publ_section_title
;
 Aqua[3,6-bis(methoxycarbonylmethyl)-3,6-diazaoctanedioato]copper(II)
 dihydrate
;
_journal_coeditor_code           TK2001
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m355
_journal_page_last               m357
_journal_paper_doi               10.1107/S1600536806001279
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C12 H18 N2 O8) (H2 O1)], 2H2 O'
_chemical_formula_moiety         'C12 H20 Cu N2 O9, 2H2 O'
_chemical_formula_sum            'C12 H24 Cu N2 O11'
_chemical_formula_weight         435.87
_chemical_name_systematic
;Aqua[N,N'-bis(methoxycarbonylmethyl)-3,6-diazaoctanedioato]copper(II)
 dihydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 104.31(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5208(15)
_cell_length_b                   13.158(3)
_cell_length_c                   9.5684(19)
_cell_measurement_reflns_used    1895
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     917.5(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  X-SEED
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans to fill Ewald sphere'
_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  0.025
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4595
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            deep-blue
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.29
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.019(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3207
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.033
_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^)+(0.0345P)^2^+0.0434P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.070
_refine_ls_wR_factor_ref         0.072
_reflns_number_gt                2958
_reflns_number_total             3207
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2001.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2208180
_cod_database_fobs_code          2208180