Diaqua(1,10-phenanthroline)(3-sulfonatobenzoato)copper(II) monohydrate
Cai, Lei; Zhu, Long-Guan; Acta Crystallographica Section E 61 (2005) m2184–m2186; doi:10.1107/S1600536805030989

data_2207312
_publ_section_title
;
 Diaqua(1,10-phenanthroline)(3-sulfonatobenzoato)copper(II) monohydrate
;
_journal_coeditor_code           NG6211
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2184
_journal_page_last               m2186
_journal_paper_doi               10.1107/S1600536805030989
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C7 H4 O5 S) (C12 H8 N2) (H2 O)2], H2 O'
_chemical_formula_moiety         'C19 H16 Cu N2 O7 S, H2 O'
_chemical_formula_sum            'C19 H18 Cu N2 O8 S'
_chemical_formula_weight         497.95
_chemical_name_systematic
;
Diaqua(1,10-phenanthroline)(3-sulfonatobenzoato)copper(II) monohydrate
;
_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                79.1230(10)
_cell_angle_beta                 84.5850(10)
_cell_angle_gamma                67.5000(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6047(9)
_cell_length_b                   10.5469(11)
_cell_length_c                   11.7021(13)
_cell_measurement_reflns_used    3706
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.5
_cell_volume                     963.25(18)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7553
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_T_max  0.8706
_exptl_absorpt_correction_T_min  0.6972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3735
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.033
_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^)+(0.0579P)^2^+0.5382P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.086
_refine_ls_wR_factor_ref         0.090
_reflns_number_gt                3288
_reflns_number_total             3735
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng6211.cif
_cod_data_source_block           I
_cod_database_code               2207312