Diacetato(1,4,8,11-tetraazacyclotetradecane)manganese(III) perchlorate monohydrate
Hwang, In-Chul; Ha, Kwang; Acta Crystallographica Section E 63 (2007) m2299–m2299; doi:10.1107/S1600536807038421

data_2214980
_publ_section_title
;
 Diacetato(1,4,8,11-tetraazacyclotetradecane)manganese(III) perchlorate
 monohydrate
;
_journal_coeditor_code           BI2218
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2299
_journal_page_last               m2299
_journal_paper_doi               10.1107/S1600536807038421
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C2 H3 O2)2 (C10 H24 N4)] Cl O4, H2 O'
_chemical_formula_moiety         'C14 H30 Mn N4 O4 +, Cl O4 -, H2 O'
_chemical_formula_sum            'C14 H32 Cl Mn N4 O9'
_chemical_formula_weight         490.83
_chemical_name_systematic
;
Diacetato(1,4,8,11-tetraazacyclotetradecane)manganese(III) perchlorate
monohydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 113.446(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0734(17)
_cell_length_b                   8.5147(9)
_cell_length_c                   17.3393(18)
_cell_measurement_reflns_used    2981
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.845
_cell_measurement_theta_min      2.377
_cell_volume                     2177.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12476
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.661
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0579
_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^)+(0.082P)^2^+1.5997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1722
_reflns_number_gt                3154
_reflns_number_total             4452
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2218.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214980
_cod_database_fobs_code          2214980