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_7006463
_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         'C32 H24 Mn2 N4 O12'
_chemical_formula_sum            'C32 H24 Mn2 N4 O12'
_chemical_formula_weight         766.43
_chemical_name_common
;catena-bis(bisaquo-(1,10-phenanthroline)-manganese(ii)-
squarate)
;
_chemical_name_systematic
;
catena-bis[bisaquo-(1,10-phenanthroline)-manganese(II)-squarate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.99(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.370(3)
_cell_length_b                   21.786(4)
_cell_length_c                   12.571(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3256.7(13)
_computing_cell_refinement       'Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Supergui (Nonius BV, 1997-2000)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            37819
_diffrn_reflns_theta_full        58.92
_diffrn_reflns_theta_max         58.92
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    6.931
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         4592
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0633
_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^)+(0.0966P)^2^+4.5765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1867
_reflns_number_gt                3094
_reflns_number_total             4592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b510999j.txt
_cod_data_source_block           ind355b
_cod_original_cell_volume        3256.9(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7006463