Chlorobis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) 4-aminobenzenesulfonate trihydrate
Sui, Ai-Xiang; Zhu, Gang; Tang, Zong-Xun; Acta Crystallographica Section E 62 (2006) m1592–m1594; doi:10.1107/S1600536806022203

data_2209611
_publ_section_title
;
 Chlorobis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
 4-aminobenzenesulfonate trihydrate
;
_journal_coeditor_code           NC2017
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1592
_journal_page_last               m1594
_journal_paper_doi               10.1107/S1600536806022203
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu Cl (C12 H8 N2)2] (C6 H6 N O3 S), 3H2 O'
_chemical_formula_moiety         'C24 H16 Cl Cu N4, C6 H6 N O3 S -, 3H2 O'
_chemical_formula_sum            'C30 H26 Cl Cu N5 O6 S'
_chemical_formula_weight         683.61
_chemical_name_systematic
;
Chlorobis(1,10-phenanthroline-\k^2^N,N')copper(II) 4-aminobenzenesulfonate
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                67.6820(10)
_cell_angle_beta                 84.2430(10)
_cell_angle_gamma                79.3680(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1734(5)
_cell_length_b                   13.3367(8)
_cell_length_c                   14.9091(10)
_cell_measurement_reflns_used    2121
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.203
_cell_measurement_theta_min      2.2
_cell_volume                     1476.81(16)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1995)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7595
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.6956
_exptl_absorpt_correction_T_min  0.6495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5178
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0560P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                3770
_reflns_number_total             5178
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2017.cif
_cod_data_source_block           I
_cod_database_code               2209611
_cod_database_fobs_code          2209611