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_2104774
_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_sum            'C10 H20 Mn N O10'
_chemical_formula_weight         369.21
_chemical_name_systematic
;
 ?
;
_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                97.8890(10)
_cell_angle_beta                 91.533(2)
_cell_angle_gamma                118.3800(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7085(7)
_cell_length_b                   7.7158(7)
_cell_length_c                   15.9918(14)
_cell_measurement_reflns_used    3333
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.59
_cell_volume                     824.28(13)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8507
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.8488
_exptl_absorpt_correction_T_min  0.8225
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3194
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0573P)^2^+0.4936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                2677
_reflns_number_total             3194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zb5009.cif
_cod_data_source_block           1
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_cod_database_code               2104774