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_2018739
_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          '[Co (C11 H9 N2 O4 S1)2]'
_chemical_formula_moiety         'C22 H18 Co1 N4 O8 S2'
_chemical_formula_sum            'C22 H18 Co N4 O8 S2'
_chemical_formula_weight         589.45
_chemical_name_systematic
;
bis[hydroxybis(pyridin-2-yl)methanesulfonato-
\k^3^<i>N</i>,<i>O</i>,<i>N</i>']cobalt(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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.499(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.7300(3)
_cell_length_b                   9.3475(4)
_cell_length_c                   15.6518(6)
_cell_measurement_reflns_used    3777
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     1118.52(8)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0479
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4704
_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        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.9142
_exptl_absorpt_correction_T_min  0.7854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.75
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.598
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0508P)^2^+1.8352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                2025
_reflns_number_total             2558
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3287.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018739
_cod_database_fobs_code          2018739