(Acetato-κ<i>O</i>)bis(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')copper(II)–ethyl sulfate–methyl sulfate (1/0.5/0.5)
Wen, Zhi-Gang; Li, Mao-Lian; Acta Crystallographica Section E 64 (2008) m1563–m1564; doi:10.1107/S1600536808037331

data_2220275
_publ_section_title
;(Acetato-\k<i>O</i>)bis(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')copper(II)--ethyl
 sulfate--methyl sulfate (1/0.5/0.5)
;
_journal_coeditor_code           LH2732
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1563
_journal_page_last               m1564
_journal_paper_doi               10.1107/S1600536808037331
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Cu (C2 H3 O2) (C10 H8 N2)2] (C2 H5 O4 S)0.5 (C H3 O4 S)0.5'
_chemical_formula_moiety
'C22 H19 Cu N4 O2 +, 0.5(C2 H5 O4 S -), 0.5(C H3 O4 S -)'
_chemical_formula_sum            'C23.5 H23 Cu N4 O6 S'
_chemical_formula_weight         553.06
_chemical_name_systematic
;
(Acetato-\k<i>O</i>)bis(2,2'-bipyridyl-\k^2^N,N')copper(II)--
ethyl sulfate--methyl sulfate (1/0.5/0.5)
;
_space_group_IT_number           2
_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                91.8750(10)
_cell_angle_beta                 104.6730(10)
_cell_angle_gamma                101.1620(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1314(7)
_cell_length_b                   13.1173(13)
_cell_length_c                   13.2783(14)
_cell_measurement_reflns_used    4397
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.34
_cell_volume                     1174.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 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  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8803
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_T_max  0.8000
_exptl_absorpt_correction_T_min  0.7026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4347
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0354P)^2^+0.5539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                3848
_reflns_number_total             4347
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2732.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_database_code               2220275
_cod_database_fobs_code          2220275