Redetermination of (2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')chloro(glycinato-κ^2^<i>N</i>:<i>O</i>)copper(II) dihydrate
Masahiro Yodoshi; Mamiko Odoko; Nobuo Okabe; Acta Crystallographica Section E 61 (2005) m2299–m2301; doi:10.1107/S1600536805032265

data_2207236
_publ_section_title
;Redetermination of
 (2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')chloro(glycinato-\k^2^<i>N</i>:<i>O</i>)copper(II)
 dihydrate
;
_journal_coeditor_code           HB6281
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2299
_journal_page_last               m2301
_journal_paper_doi               10.1107/S1600536805032265
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C2 H4 N O2) Cl (C10 H8 N2)] , 2H2 O'
_chemical_formula_moiety         'C12 H12 Cl Cu N3 O2 , 2H2 O'
_chemical_formula_sum            'C12 H16 Cl Cu N3 O4'
_chemical_formula_weight         365.28
_chemical_name_systematic
;
(2,2'-bipyridyl-\k^2^N,N')chloro(glycinato-\k^2^N:O)copper(II) dihydrate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 103.92(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.47(2)
_cell_length_b                   18.32(2)
_cell_length_c                   7.646(9)
_cell_measurement_reflns_used    10955
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1424(4)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 2003)'
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC, 2004) and CRYSTALS (Watkin <i>et al.</i>,
1996)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999) and DIRDIF99 (Beurskens <i>et
al.</i>,  1999)
;
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9946
_diffrn_measured_fraction_theta_max 0.9946
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13847
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    1.740
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             748.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3249
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0561P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                2104
_reflns_number_total             3249
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            hb6281.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H16 Cl Cu N3 O4 '
_cod_database_code               2207236
_cod_database_fobs_code          2207236