Aqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(<small>L</small>-cysteato-κ^2^<i>N</i>,<i>O</i>)copper(II) dihydrate
Li, Hai-Ye; Huang, Fu-Ping; Jiang, Yi-Min; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m219–m220; doi:10.1107/S1600536806053529

data_2211763
_publ_section_title
;Aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(<small>L</small>-cysteato-\k^2^<i>N</i>,<i>O</i>)copper(II)
 dihydrate
;
_journal_coeditor_code           CI2232
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m219
_journal_page_last               m220
_journal_paper_doi               10.1107/S1600536806053529
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C3 H5 N O5 S) (C10 H8 N2) (H2 O)], 2H2 O'
_chemical_formula_moiety         'C13 H15 Cu N3 O6 S, 2H2 O'
_chemical_formula_sum            'C13 H19 Cu N3 O8 S'
_chemical_formula_weight         440.91
_chemical_name_systematic
;
Aqua(2,2'-bipyridine-\k^2^N,N')(L-cysteato-\k^2^N,O)copper(II) dihydrate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.585(8)
_cell_angle_beta                 78.996(8)
_cell_angle_gamma                74.596(8)
_cell_formula_units_Z            2
_cell_length_a                   7.7463(2)
_cell_length_b                   10.3041(2)
_cell_length_c                   11.7022(2)
_cell_measurement_reflns_used    2494
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     860.81(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       \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  0.009
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6541
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.32
_refine_ls_abs_structure_details 'Flack (1983), 1171 Friedel pairs'
_refine_ls_abs_structure_Flack   0.010(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         5011
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.030
_refine_ls_R_factor_gt           0.028
_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^)+(0.0551P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.076
_refine_ls_wR_factor_ref         0.078
_reflns_number_gt                4643
_reflns_number_total             5011
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2232.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        860.81(3)
_cod_database_code               2211763
_cod_database_fobs_code          2211763