Completing the bis[hydroxybis(pyridin-2-yl)methanesulfonato-κ^3^<i>N</i>,<i>O</i>,<i>N</i>']<i>M</i>^II^ series (<i>M</i> = Mn to Zn) with the copper(II) and cobalt(II) structures
Haghjoo, Farhad; Pritchard, Robin; Acta Crystallographica Section C 69 (2013) 21–24; doi:10.1107/S0108270112049748

data_2018738
_publ_section_title
;
 Completing the
 bis[hydroxybis(pyridin-2-yl)methanesulfonato-\k^3^<i>N</i>,<i>O</i>,<i>N</i>']<i>M</i>^II^
 series (<i>M</i> = Mn to Zn) with the copper(II) and cobalt(II)
 structures
;
_journal_coeditor_code           FA3287
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              21
_journal_page_last               24
_journal_paper_doi               10.1107/S0108270112049748
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu (C11 H9 N2 O4 S1)2] , 6H2 O'
_chemical_formula_moiety         'C22 H18 Cu1 N4 O8 S2, 6(H2 O)'
_chemical_formula_sum            'C22 H30 Cu N4 O14 S2'
_chemical_formula_weight         702.16
_chemical_name_systematic
;
bis[hydroxybis(pyridin-2-yl)methanesulfonato-
\k^3^<i>N</i>,<i>O</i>,<i>N</i>']copper(II) hexahydrate
;
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                108.675(2)
_cell_angle_beta                 109.920(2)
_cell_angle_gamma                101.025(4)
_cell_formula_units_Z            1
_cell_length_a                   7.5892(3)
_cell_length_b                   10.1399(4)
_cell_length_c                   10.7325(5)
_cell_measurement_reflns_used    3309
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     692.53(6)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10846
_diffrn_reflns_reduction_process
;
Scaled and merged using SORTAV
Blessing, R. H. (1987) Crystallogr. Rev. 1, 3--58.
Blessing, R. H. (1989) J. Appl. Cryst. 22, 396--397.
;
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.7922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             363
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.829
_refine_ls_extinction_coef       0.033(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         2715
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1015P)^2^+1.5123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.164
_refine_ls_wR_factor_ref         0.1722
_reflns_number_gt                2315
_reflns_number_total             2715
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3287.cif
_cod_data_source_block           I
_cod_original_cell_volume        692.53(5)
_cod_database_code               2018738
_cod_database_fobs_code          2018738