Influence of the Synthetic Conditions on the Structural Diversity of Extended Manganese-Oxalato-1,2-bis(4-pyridyl)ethylene Systems
Urko García-Couceiro; Oscar Castillo; Javier Cepeda; Mónica Lanchas; Antonio Luque; Sonia Pérez-Yáñez; Pascual Román; Daniel Vallejo-Sánchez; Inorganic Chemistry 49 (2010) 11346–11361; doi:10.1021/ic100928t

data_4317280
_publ_contact_author
;
 Oscar Castillo. Departamento de Quimica Inorganica.
 Facultad de Ciencia y Tecnologia
 Universidad del Pais Vasco,  Apdo. 644, E-48080 Bilbao, Spain
;
_publ_contact_author_email       oscar.castillo@ehu.es
_publ_contact_author_fax         '+34-946 013 500'
_publ_contact_author_phone       '+34-946 015 991'
_publ_section_title
;
 Influence of the Synthetic Conditions on the Structural Diversity of
 Extended Manganese-Oxalato-1,2-bis(4-pyridyl)ethylene Systems
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11346
_journal_page_last               11361
_journal_paper_doi               10.1021/ic100928t
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C27 H24 Br Mn2 N4 O8'
_chemical_formula_structural     'C27 H24 Br Mn2 N4 O8'
_chemical_formula_sum            'C27 H24 Br Mn2 N4 O8'
_chemical_formula_weight         722.29
_chemical_name_systematic
;
catena-{tri(mu-oxalato)tetraaquatetra[1,2-bis(4-pyridyl)ethylene]
tetramanganese(II)} dibromide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.27(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.872(5)
_cell_length_b                   11.443(2)
_cell_length_c                   24.711(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3916.2(16)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altamore et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1579
_diffrn_reflns_av_sigmaI/netI    0.1651
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            29169
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.706
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         9459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.1711
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1549P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2296
_refine_ls_wR_factor_ref         0.2718
_reflns_number_gt                3304
_reflns_number_total             9459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100928t_si_002_5.cif
_cod_data_source_block           compound-5b
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4317280