(2,2'-Bipyridyl-κ^2^<i>N</i>,<i>N</i>')chlorido(<small>DL</small>-threoninato-κ^2^<i>N</i>,<i>O</i>^1^)copper(II) monohydrate
Tan, Yi-Han; Teoh, Siang-Guan; Rosli, Mohd Mustaqim; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) m262–; doi:10.1107/S1600536811002583

data_2229114
_publ_section_title
;
 (2,2'-Bipyridyl-\k^2^<i>N</i>,<i>N</i>')chlorido(<small>DL</small>-threoninato-\k^2^<i>N</i>,<i>O</i>^1^)copper(II)
 monohydrate
;
_journal_coeditor_code           IS2663
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m262
_journal_paper_doi               10.1107/S1600536811002583
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C4 H8 N O3) Cl (C10 H8 N2)], H2 O'
_chemical_formula_moiety         'C14 H16 Cl Cu N3 O3, H2 O'
_chemical_formula_sum            'C14 H18 Cl Cu N3 O4'
_chemical_formula_weight         391.30
_chemical_name_systematic
'(2,2'-Bipyridyl-\k^2^<i>N</i>,<i>N</i>')chlorido(DL-threoninato-\k^2^<i>N</i>,<i>O</i>^1^)copper(II) monohydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 99.0970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.48250(10)
_cell_length_b                   12.0378(2)
_cell_length_c                   18.2083(3)
_cell_measurement_reflns_used    6390
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.27
_cell_volume                     1619.44(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14209
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  0.8640
_exptl_absorpt_correction_T_min  0.5850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0357P)^2^+1.3397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                3262
_reflns_number_total             3767
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2663.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229114
_cod_database_fobs_code          2229114