Di-μ-chlorido-bis{[2-(2-pyridylmethylamino)ethanesulfonato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>]copper(II)}
Zhong-Xiang Du; Jian-Hua Qin; Jian-Ge Wang; Acta Crystallographica Section E 64 (2008) m341–m341; doi:10.1107/S1600536808000779

data_2217562
_publ_section_title
Di-\m-chlorido-bis{[2-(2-pyridylmethylamino)ethanesulfonato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>]copper(II)}
_journal_coeditor_code           IM2051
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m341
_journal_page_last               m341
_journal_paper_doi               10.1107/S1600536808000779
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 (C8 H11 N2 O3 S)2 Cl2]'
_chemical_formula_moiety         'C16 H22 Cl2 Cu2 N4 O6 S2'
_chemical_formula_sum            'C16 H22 Cl2 Cu2 N4 O6 S2'
_chemical_formula_weight         628.28
_chemical_name_systematic
;
Di-\m-chlorido-bis{[2-(2-pyridylmethylamino)ethanesulfonato-
\k^3^N,N',O]copper(II)}
;
_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                103.773(2)
_cell_angle_beta                 98.118(2)
_cell_angle_gamma                113.043(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2940(10)
_cell_length_b                   8.3620(10)
_cell_length_c                   9.1100(10)
_cell_measurement_reflns_used    2667
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.39
_cell_volume                     544.92(11)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_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 0.98
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker 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  0.0089
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3270
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    2.432
_exptl_absorpt_correction_T_max  0.8109
_exptl_absorpt_correction_T_min  0.5045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0232
_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^)+(0.037P)^2^+0.2091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0670
_reflns_number_gt                2224
_reflns_number_total             2385
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2051.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        544.90(10)
_cod_database_code               2217562
_cod_database_fobs_code          2217562