Aquabis(3-chlorobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>)copper(II)
Bozkurt, Nihat; Tunç, Tuncay; Çaylak Delibaş, Nagihan; Necefoğlu, Hacali; Hökelek, Tuncer; Acta Crystallographica Section E 69 (2013) m458–m459; doi:10.1107/S1600536813018989

data_2238454
_publ_section_title
;
 Aquabis(3-chlorobenzoato-\k<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-\k<i>N</i>)copper(II)
;
_journal_coeditor_code           XU5719
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m458
_journal_page_last               m459
_journal_paper_doi               10.1107/S1600536813018989
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu (C7 H4 Cl O2)2 (C10 H14 N2 O)2 (H2 O)]'
_chemical_formula_moiety         'C34 H38 Cl2 Cu N4 O7'
_chemical_formula_sum            'C34 H38 Cl2 Cu N4 O7'
_chemical_formula_weight         749.13
_chemical_name_systematic
Aquabis(3-chlorobenzoato-\k<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-\k<i>N</i>)copper(II)
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_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            4
_cell_length_a                   15.9185(9)
_cell_length_b                   19.2366(11)
_cell_length_c                   11.5535(7)
_cell_measurement_reflns_used    9278
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.69
_cell_measurement_theta_min      2.18
_cell_volume                     3537.9(4)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2012)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2012)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2012)'
_computing_molecular_graphics    '<i>ORTEP-3</i> for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART BREEZE 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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            75834
_diffrn_reflns_theta_full        32.31
_diffrn_reflns_theta_max         32.31
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2012)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.394
_refine_ls_abs_structure_details 'Flack (1983), with no Friedel pairs measured'
_refine_ls_abs_structure_Flack   0.027(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         6232
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.4582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                5189
_reflns_number_total             6232
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5719.cif
_cod_data_source_block           I
_cod_database_code               2238454
_cod_database_fobs_code          2238454