Aquachlorido{1-[1-(4-hydroxyphenyl)-1<i>H</i>-tetrazol-5-ylsulfanyl]acetato}(methanol)(1,10-phenanthroline)manganese(II)
Yin, Jian-Ling; Feng, Yun-Long; Acta Crystallographica Section E 64 (2008) m1609–; doi:10.1107/S1600536808038245

data_2220052
_publ_section_title
Aquachlorido{1-[1-(4-hydroxyphenyl)-1<i>H</i>-tetrazol-5-ylsulfanyl]acetato}(methanol)(1,10-phenanthroline)manganese(II)
_journal_coeditor_code           AT2671
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1609
_journal_paper_doi               10.1107/S1600536808038245
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Mn (C9 H7 N4 O3 S) Cl (C12 H8 N2) (C H4 O) (H2 O)]'
_chemical_formula_moiety         'C22 H21 Cl Mn N6 O5 S'
_chemical_formula_sum            'C22 H21 Cl Mn N6 O5 S'
_chemical_formula_weight         571.90
_chemical_name_systematic
;
Aquachlorido{1-[1-(4-hydroxyphenyl)-1H-tetrazol-5-
ylsulfanyl]acetato}(methanol)(1,10-phenanthroline)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           SHELXL-97
_cell_angle_alpha                114.3620(10)
_cell_angle_beta                 96.8410(10)
_cell_angle_gamma                103.9690(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5565(3)
_cell_length_b                   11.4969(2)
_cell_length_c                   11.5931(2)
_cell_measurement_reflns_used    5369
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.99
_cell_volume                     1205.17(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13742
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  .916
_exptl_absorpt_correction_T_min  .806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.111
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4186
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0492P)^2^+0.2751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                3802
_reflns_number_total             4186
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2671.cif
_cod_data_source_block           I
_cod_database_code               2220052
_cod_database_fobs_code          2220052