[4,4'-(Ethane-1,2-diyldinitrilo)bis(pent-2-en-2-olato)]copper(II) 0.25-hydrate
Aslam, Muhammad; Anis, Itrat; Afza, Nighat; Hussain, Ajaz; Ahmed, Waseem; Arshad, Muhammad Nadeem; Acta Crystallographica Section E 68 (2012) m670–; doi:10.1107/S1600536812017102

data_2234645
_publ_section_title
;
 [4,4'-(Ethane-1,2-diyldinitrilo)bis(pent-2-en-2-olato)]copper(II)
 0.25-hydrate
;
_journal_coeditor_code           HB6739
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m670
_journal_paper_doi               10.1107/S1600536812017102
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C12 H18 N2 O2)], 0.25H2 O'
_chemical_formula_moiety         'C12 H18 Cu N2 O2, 0.25(H2 O)'
_chemical_formula_sum            'C12 H18.5 Cu N2 O2.25'
_chemical_formula_weight         290.33
_chemical_name_systematic
;
[4,4'-(Ethane-1,2-diyldinitrilo)bis(pent-2-en-2-olato)]copper(II) 0.25-hydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.0029(7)
_cell_length_b                   8.0198(3)
_cell_length_c                   19.6532(7)
_cell_measurement_reflns_used    5532
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.39
_cell_volume                     2679.91(18)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22704
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  0.8166
_exptl_absorpt_correction_T_min  0.6965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3338
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0608P)^2^+6.2772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1901
_reflns_number_gt                1745
_reflns_number_total             3338
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6739.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C12 H18.50 Cu N2 O2.25'
_cod_database_code               2234645
_cod_database_fobs_code          2234645