Structural diversity in manganese squarate frameworks using N,N-donor chelating/bridging ligands: syntheses, crystal structures and magnetic properties.
Ghosh, Ananta Kumar; Ghoshal, Debajyoti; Zangrando, Ennio; Ribas, Joan; Chaudhuri, Nirmalendu Ray; Dalton transactions (Cambridge, England : 2003)  (2006) 1554–1563; doi:10.1039/b510999j

data_7006462
_publ_section_title
;
 Structural diversity in manganese squarate frameworks using N,N-donor
 chelating/bridging ligands: syntheses, crystal structures and magnetic
 properties.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1554
_journal_page_last               1563
_journal_paper_doi               10.1039/b510999j
_journal_year                    2006
_chemical_formula_moiety         'C16 H16 Mn N4 O6, C12 H12 N2, H2 O'
_chemical_formula_sum            'C28 H30 Mn N4 O7'
_chemical_formula_weight         589.50
_chemical_name_common
;
catena-((1,2-bis(4-pyridyl)ethane,N,N')-squarate-bis(aquo)-
manganese(ii)) (1,2-bis(4-pyridyl)ethane) hydrated
;
_chemical_name_systematic
;
catena-[(1,2-bis(4-pyridyl)ethane,N,N')-squarate-bis(aquo)-manganese(II)]
(1,2-bis(4-pyridyl)ethane) hydrated
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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            2
_cell_length_a                   8.348(2)
_cell_length_b                   12.416(2)
_cell_length_c                   13.915(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1442.3(5)
_computing_cell_refinement       'Mosflm (Acta Cryst. D50, 760, 1994)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction        'Scala (Acta Cryst. D50, 760, 1994)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.64.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15596
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  0.9808
_exptl_absorpt_correction_T_min  0.5864
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         2944
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0564P)^2^+0.3515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                2579
_reflns_number_total             2944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b510999j.txt
_cod_data_source_block           ind258
_cod_database_code               7006462