Diaquabis[2-(2-pyridylmethoxy)pyrazine-κ<i>N</i>^4^]bis(thiocyanato-κ<i>N</i>)manganese(II)
Li, Jin-Min; Acta Crystallographica Section E 63 (2007) m2266–m2266; doi:10.1107/S1600536807037166

data_2214997
_publ_section_title
Diaquabis[2-(2-pyridylmethoxy)pyrazine-\k<i>N</i>^4^]bis(thiocyanato-\k<i>N</i>)manganese(II)
_journal_coeditor_code           BT2445
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2266
_journal_page_last               m2266
_journal_paper_doi               10.1107/S1600536807037166
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (N C S)2 (C10 H9 N3 O)2 (H2 O)2]'
_chemical_formula_moiety         'C22 H22 Mn N8 O4 S2'
_chemical_formula_sum            'C22 H22 Mn N8 O4 S2'
_chemical_formula_weight         581.54
_chemical_name_systematic
Diaquabis[2-(2-pyridylmethoxy)pyrazine-\kN^4^]bis(thiocyanato-\kN)manganese(II)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.844(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.060(3)
_cell_length_b                   10.1381(12)
_cell_length_c                   13.7285(17)
_cell_measurement_reflns_used    4687
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.304
_cell_measurement_theta_min      2.1875
_cell_volume                     2609.2(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL  (Bruker, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5374
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.8947
_exptl_absorpt_correction_T_min  0.8367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.450
_refine_ls_extinction_coef       0.0033(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+1.6969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                2133
_reflns_number_total             2317
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2445.cif
_cod_data_source_block           I
_cod_original_cell_volume        2609.3(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214997
_cod_database_fobs_code          2214997