Aquabis(dichloroacetato-κ<i>O</i>)bis(nicotinamide-κ<i>N</i>)copper(II)
Moncol, Jan; Maroszová, Jaroslava; Múdra, Marcela; Lis, Tadeusz; Koman, Marian; Acta Crystallographica Section E 63 (2007) m743–m745; doi:10.1107/S1600536807006423

data_2212462
_publ_section_title
;
 Aquabis(dichloroacetato-\k<i>O</i>)bis(nicotinamide-\k<i>N</i>)copper(II)
;
_journal_coeditor_code           BI2155
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m743
_journal_page_last               m745
_journal_paper_doi               10.1107/S1600536807006423
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C2 H Cl2 O2)2 (C6 H6 N2 O)2 (H2 O)]'
_chemical_formula_moiety         'C16 H16 Cl4 Cu N4 O7'
_chemical_formula_sum            'C16 H16 Cl4 Cu N4 O7'
_chemical_formula_weight         581.68
_chemical_name_systematic
;
Aquabis(dichloroacetato-\kO)bis(nicotinamide-\kN)copper(II)
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :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                   14.145(3)
_cell_length_b                   14.145(3)
_cell_length_c                   11.165(3)
_cell_measurement_reflns_used    5828
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      35.00
_cell_measurement_theta_min      3.41
_cell_volume                     2233.9(9)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Kuma KM-4 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'large-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22722
_diffrn_reflns_theta_full        33.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         3.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         4847
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0354
_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^)+(0.031P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                2650
_reflns_number_total             4847
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2155.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               2212462
_cod_database_fobs_code          2212462