Bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(sulfato-<i>O</i>)copper(II) butane-2,3-diol monosolvate
Zhong, Kai-Long; Cao, Guo-Qing; Acta Crystallographica Section E 69 (2013) m40–m41; doi:10.1107/S1600536812049951

data_2237113
_publ_section_title
;
 Bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(sulfato-<i>O</i>)copper(II)
 butane-2,3-diol monosolvate
;
_journal_coeditor_code           BQ2380
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m40
_journal_page_last               m41
_journal_paper_doi               10.1107/S1600536812049951
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu (S O4) (C12 H8 N2)2], C4 H10 O2 '
_chemical_formula_moiety         'C24 H16 Cu N4 O4 S, C4 H10 O2'
_chemical_formula_sum            'C28 H26 Cu N4 O6 S'
_chemical_formula_weight         610.13
_chemical_name_systematic
;
Bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(sulfato-<i>O</i>)copper(II)
butane-2,3-diol monosolvate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 123.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.352(4)
_cell_length_b                   13.070(3)
_cell_length_c                   13.444(3)
_cell_measurement_reflns_used    5509
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.18
_cell_volume                     2532.5(13)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7154
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.8177
_exptl_absorpt_correction_T_min  0.7405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.530
_refine_ls_abs_structure_details 'Flack (1983), 1317 Friedel pairs'
_refine_ls_abs_structure_Flack   0.55(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         4178
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                3542
_reflns_number_total             4178
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2380.cif
_cod_data_source_block           I
_cod_original_cell_volume        2532.4(13)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2237113
_cod_database_fobs_code          2237113