Chlorido[2,15-dimethyl-3,7,10,14,20-pentaazabicyclo[14.3.1]eicosa-1(20),2,14,16,18-pentaene]manganese(II) perchlorate acetonitrile solvate
Głowińska, Agnieszka; Patroniak, Violetta; Radecka-Paryzek, Wanda; Kubicki, Maciej; Acta Crystallographica Section E 65 (2009) m290–m291; doi:10.1107/S1600536809005595

data_2220973
_publ_section_title
;Chlorido[2,15-dimethyl-3,7,10,14,20-pentaazabicyclo[14.3.1]eicosa-1(20),2,14,16,18-pentaene]manganese(II)
 perchlorate acetonitrile solvate
;
_journal_coeditor_code           BG2236
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m290
_journal_page_last               m291
_journal_paper_doi               10.1107/S1600536809005595
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn Cl (C17 H27 N5)] Cl O4, C2 H3 N'
_chemical_formula_moiety         'C17 H27 Cl Mn N5 +, Cl O4 -, C2 H3 N'
_chemical_formula_sum            'C19 H30 Cl2 Mn N6 O4'
_chemical_formula_weight         532.33
_chemical_name_systematic
;
Chlorido[2,15-dimethyl-3,7,10,14,20-pentaazabicyclo[14.3.1]eicosa-
1(20),2,14,16,18-pentaene]manganese(II) perchlorate acetonitrile solvate
;
_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                89.492(5)
_cell_angle_beta                 70.195(6)
_cell_angle_gamma                84.093(5)
_cell_formula_units_Z            2
_cell_length_a                   10.0583(7)
_cell_length_b                   10.9118(7)
_cell_length_c                   11.9591(8)
_cell_measurement_reflns_used    5931
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      3
_cell_volume                     1227.89(15)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_molecular_graphics
'Stereochemical Workstation Operation Manual (Siemens, 1989)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Kuma KM-4 CCD'
_diffrn_measurement_method       \w
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9805
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis CCD; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4301
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0416
_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^)+(0.08P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                3212
_reflns_number_total             4301
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2236.cif
_cod_data_source_block           I
_cod_original_cell_volume        1227.89(14)
_cod_database_code               2220973
_cod_database_fobs_code          2220973