Bis(7-amino-2,4-dimethyl-1,8-naphthyridine)dichloridomanganese(II) methanol disolvate
Shouwen Jin; Daqi Wang; Acta Crystallographica Section E 63 (2007) m3036–m3036; doi:10.1107/S1600536807055262

data_2216285
_publ_section_title
;
 Bis(7-amino-2,4-dimethyl-1,8-naphthyridine)dichloridomanganese(II)
 methanol disolvate
;
_journal_coeditor_code           BT2572
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3036
_journal_page_last               m3036
_journal_paper_doi               10.1107/S1600536807055262
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn Cl2 (C10 H11 N3)2] , 2C H3 OH'
_chemical_formula_moiety         'C20 H22 Cl2 Mn N6 , 2C H4 O'
_chemical_formula_sum            'C22 H30 Cl2 Mn N6 O2'
_chemical_formula_weight         536.36
_chemical_name_systematic
;
Bis(7-amino-2,4-dimethyl-1,8-naphthyridine)dichloridomanganese(II) methanol
disolvate
;
_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
_cell_angle_alpha                79.178(4)
_cell_angle_beta                 78.343(4)
_cell_angle_gamma                65.894(4)
_cell_formula_units_Z            2
_cell_length_a                   9.637(3)
_cell_length_b                   10.649(3)
_cell_length_c                   14.442(4)
_cell_measurement_reflns_used    1874
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.182
_cell_measurement_theta_min      2.416
_cell_volume                     1315.7(7)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6933
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.8853
_exptl_absorpt_correction_T_min  0.7528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0535P)^2^+0.4067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                2867
_reflns_number_total             4597
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2572.cif
_cod_data_source_block           I
_cod_database_code               2216285
_cod_database_fobs_code          2216285