Novel self-assembled supramolecular architectures of Mn(II) ions with a hybrid pyrazine-bipyridine ligand.
Wałęsa-Chorab, Monika; Kubicki, Maciej; Korabik, Maria; Patroniak, Violetta; Dalton transactions (Cambridge, England : 2003) 42 (2013) 9746–9754; doi:10.1039/c3dt50352f

data_7022943
_publ_section_title
;
 Novel self-assembled supramolecular architectures of Mn(II) ions with a
 hybrid pyrazine-bipyridine ligand.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9746
_journal_page_last               9754
_journal_paper_doi               10.1039/c3dt50352f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         '(C26 H32 Mn2 N6 O6), 4(N O3), 2.5(H2 O)'
_chemical_formula_sum            'C26 H37 Mn2 N10 O20.5'
_chemical_formula_weight         927.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.152(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5044(4)
_cell_length_b                   28.6866(9)
_cell_length_c                   17.8381(8)
_cell_measurement_reflns_used    21058
_cell_measurement_temperature    130(1)
_cell_measurement_theta_max      73.3648
_cell_measurement_theta_min      2.5226
_cell_volume                     3767.6(3)
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_molecular_graphics    'Stereochemical Workstation (Siemens, 1989)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      130(1)
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41738
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         73.52
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    6.320
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         7530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+1.1788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                6730
_reflns_number_total             7530
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt50352f.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C26 H37 Mn2 N10 O20.50'
_cod_database_code               7022943