Bis[<i>S</i>-6-(2,2:6',2''-terpyridin-4'-yloxy)hexyl thioacetate]manganese(II) bis(hexafluorophosphate)
Moth-Poulsen, Kasper; Bendix, Jesper; Hammershøj, Peter; Bjørnholm, Thomas; Acta Crystallographica Section C 65 (2009) m14–m16; doi:10.1107/S010827010804016X

data_2016939
_publ_section_title
;
 Bis[<i>S</i>-6-(2,2:6',2''-terpyridin-4'-yloxy)hexyl
 thioacetate]manganese(II) bis(hexafluorophosphate)
;
_journal_coeditor_code           SQ3166
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m14
_journal_page_last               m16
_journal_paper_doi               10.1107/S010827010804016X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn (C23 H25 N3 O2 S)2] (P F6)2'
_chemical_formula_moiety         'C46 H50 Mn N6 O4 S2 2+, 2(F6 P1 -)'
_chemical_formula_sum            'C46 H50 F12 Mn N6 O4 P2 S2'
_chemical_formula_weight         1159.94
_chemical_name_common
;
bis(4'-(6-Acetylthiohexyloxy)-2,2:6',2''-terpyridine) manganese(II)
hexafluorophosphate
;
_chemical_name_systematic
;Bis[<i>S</i>-6-(2,2:6',2''-terpyridin-4'-yloxy)hexyl
 thioacetate]manganese(II)
bis(hexafluorophosphate)
;
_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 and manual editing'
_cell_angle_alpha                96.302(12)
_cell_angle_beta                 94.287(11)
_cell_angle_gamma                105.312(14)
_cell_formula_units_Z            2
_cell_length_a                   9.1270(16)
_cell_length_b                   11.403(3)
_cell_length_c                   25.822(2)
_cell_measurement_reflns_used    24366
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      1.60
_cell_volume                     2561.2(9)
_computing_cell_refinement
'DIRAX/LSQ (Duisenberg & Schreurs, 1989--2000)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\q and \f'
_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  0.1018
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            55194
_diffrn_reflns_theta_full        28.53
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(Coppens, 1970)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1190
_exptl_crystal_size_max          0.634
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.932
_refine_diff_density_min         -0.991
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         12876
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+6.2908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1848
_reflns_number_gt                9290
_reflns_number_total             12876
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3166.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2561.2(8)
_cod_database_code               2016939
_cod_database_fobs_code          2016939