Aqua[<i>N</i>,<i>N</i>'-ethylenebis(5-nitrosalicylideneiminato)]methanolmanganese(III) perchlorate
Butcher, Ray J.; Towns, William; Acta Crystallographica Section E 61 (2005) m2618–m2620; doi:10.1107/S1600536805036913

data_2207537
_publ_section_title
;Aqua[<i>N</i>,<i>N</i>'-ethylenebis(5-nitrosalicylideneiminato)]methanolmanganese(III)
 perchlorate
;
_journal_coeditor_code           HB2001
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2618
_journal_page_last               m2620
_journal_paper_doi               10.1107/S1600536805036913
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Mn (C16 H12 N4 O6) (C H4 O) (H2 O)] Cl O4'
_chemical_formula_moiety         'C17 H18 Mn N4 O8 +, Cl O4 -'
_chemical_formula_sum            'C17 H18 Cl Mn N4 O12'
_chemical_formula_weight         560.74
_chemical_name_systematic
;
Aqua[N,N'-ethylenebis(5-nitrosalicylideneiminato)]methanolmanganese(III)
perchlorate
;
_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                84.549(13)
_cell_angle_beta                 79.701(15)
_cell_angle_gamma                72.128(12)
_cell_formula_units_Z            2
_cell_length_a                   8.3102(15)
_cell_length_b                   10.3320(16)
_cell_length_c                   13.995(2)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.42
_cell_measurement_theta_min      2.48
_cell_volume                     1124.2(3)
_computing_cell_refinement       'XSCANS '
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4S'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5181
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0.01
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5169
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0653P)^2^+0.3336P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                3452
_reflns_number_total             5169
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2001.cif
_cod_data_source_block           I
_cod_database_code               2207537