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_7022944
_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
;
(C104 H80 Mn4 N24), 8(Cl O4), 2.5(C2 H3 N), 2(C H4 O)'
;
_chemical_formula_sum            'C111 H95.5 Cl8 Mn4 N26.5 O34'
_chemical_formula_weight         2848.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5171(7)
_cell_length_b                   30.0858(11)
_cell_length_c                   23.2151(10)
_cell_measurement_reflns_used    9331
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.2653
_cell_measurement_theta_min      2.8085
_cell_volume                     12933.2(9)
_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      100(1)
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            68161
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71816
_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    1.46
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5820
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.761
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         11139
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1682
_refine_ls_R_factor_gt           0.1129
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2786
_refine_ls_wR_factor_ref         0.3123
_reflns_number_gt                6844
_reflns_number_total             11139
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt50352f.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      Aba2
_cod_original_formula_sum        'C111 H95.50 Cl8 Mn4 N26.50 O34'
_cod_database_code               7022944