Bis[2-methoxy-6-(phenyliminiomethyl)phenolate-κ^2^<i>O</i>,<i>O</i>']bis(thiocyanato-κ<i>N</i>)manganese(II)
Shen, Jin-Bei; Ge, Guo-Di; Zhao, Guo-Liang; Acta Crystallographica Section E 67 (2011) m463–; doi:10.1107/S1600536811009330

data_2229772
_publ_section_title
;
 Bis[2-methoxy-6-(phenyliminiomethyl)phenolate-\k^2^<i>O</i>,<i>O</i>']bis(thiocyanato-\k<i>N</i>)manganese(II)
;
_journal_coeditor_code           NG5130
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m463
_journal_paper_doi               10.1107/S1600536811009330
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn (N C S)2 (C14 H13 N O2)2]'
_chemical_formula_moiety         'C30 H26 Mn N4 O4 S2'
_chemical_formula_sum            'C30 H26 Mn N4 O4 S2'
_chemical_formula_weight         625.61
_chemical_name_systematic
;
Bis[2-methoxy-6-(phenyliminiomethyl)phenolate-
\k^2^<i>O</i>,<i>O</i>']bis(thiocyanato-\k<i>N</i>)manganese(II)
;
_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           SHELXL97
_cell_angle_alpha                87.4170(10)
_cell_angle_beta                 82.0100(10)
_cell_angle_gamma                65.6930(10)
_cell_formula_units_Z            1
_cell_length_a                   9.0204(2)
_cell_length_b                   9.3070(2)
_cell_length_c                   9.4087(2)
_cell_measurement_reflns_used    4271
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.19
_cell_volume                     712.81(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9483
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             323
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2509
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.1242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                2233
_reflns_number_total             2509
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5130.cif
_cod_data_source_block           I
_cod_database_code               2229772
_cod_database_fobs_code          2229772