Crystal structure of aquabis[4-(methylsulfanyl)benzoato-κ<i>O</i>](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) monohydrate
Zhu, Jin-Li; Li, Jian-hua; Wang, Miao; Jiang, Guo-Min; Jiang, Guo-Qing; Acta Crystallographica Section E 71 (2015) 980–982; doi:10.1107/S205698901501364X

data_2240968
_publ_section_title
;
 Crystal structure of
 aquabis[4-(methylsulfanyl)benzoato-\k<i>O</i>](1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
 monohydrate
;
_journal_coeditor_code           GW2152
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              980
_journal_page_last               982
_journal_paper_doi               10.1107/S205698901501364X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu (C8 H7 O2 S1)2 (C12 H8 N2) (H2 O1)], H2 O'
_chemical_formula_moiety         'C28 H24 Cu N2 O5 S2, H2 O'
_chemical_formula_sum            'C28 H26 Cu N2 O6 S2'
_chemical_formula_weight         614.18
_chemical_name_systematic
;Aquabis[4-(methylsulfanyl)benzoato-\k<i>O</i>](1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.426(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.2105(12)
_cell_length_b                   17.2468(6)
_cell_length_c                   10.7009(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.53
_cell_measurement_theta_min      3.19
_cell_volume                     5465.0(4)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24423
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.9557
_exptl_absorpt_correction_T_min  0.8785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.670
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0496
_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^)+(0.1167P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1776
_reflns_number_gt                4364
_reflns_number_total             6357
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gw2152sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c  '
_cod_original_formula_sum        'C28 H26 Cu N2 O6 S2 '
_cod_database_code               2240968
_cod_database_fobs_code          2240968