Aquabis(chloroacetato-κ<i>O</i>)bis(pyridine-κ<i>N</i>)copper(II)
Sieroń, Lesław; Acta Crystallographica Section E 63 (2007) m1659–m1661; doi:10.1107/S1600536807022301

data_2214008
_publ_section_title
;
 Aquabis(chloroacetato-\k<i>O</i>)bis(pyridine-\k<i>N</i>)copper(II)
;
_journal_coeditor_code           YA2049
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1659
_journal_page_last               m1661
_journal_paper_doi               10.1107/S1600536807022301
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C2 H2 Cl O2)2 (C5 H5 N)2 (H2 O)]'
_chemical_formula_moiety         'C14 H16 Cl2 Cu N2 O5'
_chemical_formula_sum            'C14 H16 Cl2 Cu N2 O5'
_chemical_formula_weight         426.74
_chemical_name_systematic
;
Aquabis(chloroacetato-\k<i>O</i>)bis(pyridine-\kN)copper(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90.511(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3650(6)
_cell_length_b                   5.8030(2)
_cell_length_c                   18.3458(6)
_cell_measurement_reflns_used    7451
_cell_measurement_temperature    295
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.3
_cell_volume                     1742.16(10)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
'SHELXTL and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material
;
PLATON (Spek, 2003) and publCIF (Westrip, 2007)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 8.2356
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kuma KM-4 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_sigmaI/netI    0.011
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7787
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         3.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.586
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.12
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_gt           0.028
_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^)+(0.0302P)^2^+2.8011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.069
_refine_ls_wR_factor_ref         0.069
_reflns_number_gt                1522
_reflns_number_total             1525
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2049.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214008
_cod_database_fobs_code          2214008