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_7006464
_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         'C28 H18 Mn N4 O5, 4(H2 O)'
_chemical_formula_sum            'C28 H26 Mn N4 O9'
_chemical_formula_weight         617.47
_chemical_name_common
;catena-(aquo-bis(1,10-phenanthroline)-manganese(ii)-squarate)
tetrahydrate
;
_chemical_name_systematic
;
catena-[aquo-bis(1,10-phenanthroline)-manganese(II)-squarate]
tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.59(2)
_cell_angle_beta                 101.83(2)
_cell_angle_gamma                110.98(2)
_cell_formula_units_Z            2
_cell_length_a                   10.017(3)
_cell_length_b                   11.446(4)
_cell_length_c                   13.400(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1392.2(8)
_computing_cell_refinement       'Denzo-Scalepack (Macromol. Crystall., 1997)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction        'Denzo-Scalepack (Macromol. Crystall., 1997)'
_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 0.908
_diffrn_measured_fraction_theta_max 0.908
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14209
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.536
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0088(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6349
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0768
_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^)+(0.0492P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                3791
_reflns_number_total             6349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b510999j.txt
_cod_data_source_block           ind356
_cod_database_code               7006464