Bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')chlorocopper(II) 3-carboxybenzenesulfonate trihydrate
Cai, Lei; Xiao, Hong-Ping; Zhu, Long-Guan; Acta Crystallographica Section E 61 (2005) m2546–m2547; doi:10.1107/S1600536805036044

data_2207708
_publ_section_title
;
 Bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')chlorocopper(II)
 3-carboxybenzenesulfonate trihydrate
;
_journal_coeditor_code           XU6081
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2546
_journal_page_last               m2547
_journal_paper_doi               10.1107/S1600536805036044
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu Cl (C10 H8 N2)2] (C7 H5 O5 S), 3H2 O'
_chemical_formula_moiety         'C20 H16 Cl Cu N4 +, C7 H5 O5 S -, 3H2 O'
_chemical_formula_sum            'C27 H27 Cl Cu N4 O8 S'
_chemical_formula_weight         666.58
_chemical_name_systematic
;
Bis(2,2'-bipyridine-\k^2^N,N')chlorocopper(II)
3-carboxybenzenesulfonate trihydrate
;
_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                99.0980(10)
_cell_angle_beta                 91.7780(10)
_cell_angle_gamma                103.1890(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4430(5)
_cell_length_b                   11.2269(7)
_cell_length_c                   15.8025(10)
_cell_measurement_reflns_used    3862
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     1436.53(15)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker APEX 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  0.014
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7532
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4978
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0616P)^2^+1.4378P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.127
_refine_ls_wR_factor_ref         0.130
_reflns_number_gt                4525
_reflns_number_total             4978
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu6081.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07
;
_cod_database_code               2207708
_cod_database_fobs_code          2207708