Aqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')bis(thiophene-2-carboxylato-κ<i>O</i>)copper(II)
Mahmoud, Reda F.; Janiak, Christoph; Acta Crystallographica Section E 65 (2009) m909–m910; doi:10.1107/S1600536809026713

data_2222678
_publ_section_title
Aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')bis(thiophene-2-carboxylato-\k<i>O</i>)copper(II)
_journal_coeditor_code           FJ2230
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m909
_journal_page_last               m910
_journal_paper_doi               10.1107/S1600536809026713
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C5 H3 O2 S)2 (C10 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C20 H16 Cu N2 O5 S2'
_chemical_formula_sum            'C20 H16 Cu N2 O5 S2'
_chemical_formula_weight         492.01
_chemical_name_systematic
;
Aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')bis(thiophene-2-carboxylato-
\k<i>O</i>)copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 101.5164(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8458(5)
_cell_length_b                   18.3799(15)
_cell_length_c                   16.8421(12)
_cell_measurement_reflns_used    28386
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.035
_cell_volume                     2076.5(3)
_computing_cell_refinement       'FSPROC in CrystalClear (Rigaku, 2007)'
_computing_data_collection       'D*TREK in CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'FSPROC in CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS Spider image-plate detector'
_diffrn_measurement_method       \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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32855
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  0.8013
_exptl_absorpt_correction_T_min  0.6613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSCOR</i>; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.595
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0489P)^2^+2.2127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                3637
_reflns_number_total             4224
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2230.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222678
_cod_database_fobs_code          2222678