Diaqua[(<i>Z</i>)-4,4'-ethylenedipyridine <i>N</i>,<i>N</i>'-dioxide-κ<i>O</i>](malonato-κ^2^<i>O</i>:<i>O</i>)copper(II) trihydrate
Montney, Matthew R.; LaDuca, Robert L.; Acta Crystallographica Section E 63 (2007) m2166–m2166; doi:10.1107/S1600536807034253

data_2214713
_publ_section_title
;Diaqua[(<i>Z</i>)-4,4'-ethylenedipyridine
 <i>N</i>,<i>N</i>'-dioxide-\k<i>O</i>](malonato-\k^2^<i>O</i>:<i>O</i>)copper(II)
 trihydrate
;
_journal_coeditor_code           HG2260
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2166
_journal_page_last               m2166
_journal_paper_doi               10.1107/S1600536807034253
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cu (C3 H2 O4) (C12 H10 N2 O2) (H2 O)2] , 3H2 O'
_chemical_formula_moiety         'C15 H22 Cu N2 O11'
_chemical_formula_sum            'C15 H22 Cu N2 O11'
_chemical_formula_weight         469.89
_chemical_name_systematic
;
Diaqua[(<i>Z</i>)-4,4'-ethylenedipyridine
N,N'-dioxide-\k<i>O</i>](malonato-\k^2^<i>O</i>:<i>O</i>)copper(II)
trihydrate
;
_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           SHELXL97
_cell_angle_alpha                111.701(6)
_cell_angle_beta                 99.270(6)
_cell_angle_gamma                106.219(6)
_cell_formula_units_Z            2
_cell_length_a                   7.526(3)
_cell_length_b                   11.781(4)
_cell_length_c                   12.723(5)
_cell_measurement_reflns_used    10713
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      1.80
_cell_volume                     961.2(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2005)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker SMART 1 K'
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10713
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.407
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4273
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0373
_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^)+(0.057P)^2^+0.2918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                3606
_reflns_number_total             4273
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2260.cif
_cod_data_source_block           I
_cod_database_code               2214713
_cod_database_fobs_code          2214713