Polymorphism in the nitrate salt of the [Mn(acetylacetonate)~2~(H~2~O)~2~]^+^ ion
Biju, A. R.; Rajasekharan, M. V.; Acta Crystallographica Section B 66 (2010) 373–379; doi:10.1107/S0108768110009961

data_2104776
_publ_section_title
;
 Polymorphism in the nitrate salt of the
 [Mn(acetylacetonate)~2~(H~2~O)~2~]^+^ ion
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              373
_journal_page_last               379
_journal_paper_doi               10.1107/S0108768110009961
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C10 H18 Mn O6, N O3, H2 O'
_chemical_formula_sum            'C10 H20 Mn N O10'
_chemical_formula_weight         369.21
_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                109.655(7)
_cell_angle_beta                 94.745(8)
_cell_angle_gamma                90.033(8)
_cell_formula_units_Z            4
_cell_length_a                   7.901(4)
_cell_length_b                   13.298(7)
_cell_length_c                   16.832(8)
_cell_measurement_reflns_used    7319
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.39
_cell_volume                     1659.0(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16977
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.17
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.8632
_exptl_absorpt_correction_T_min  0.8235
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.279
_refine_ls_extinction_coef       0.0180(10)
_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   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6491
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0597P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                4461
_reflns_number_total             6491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zb5009.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               2104776