Complexes with 3-(pyridin-2-yl)imidazo[1,5-a]pyridine ligands by spontaneous dimerization of pyridine-2-carboxaldehyde within the coordination sphere of manganese(ii) in a one-pot reaction.
Alvarez, Celedonio M.; Alvarez-Miguel, Lucía; García-Rodríguez, Raúl; Miguel, Daniel; Dalton transactions (Cambridge, England : 2003) 41 (2012) 7041–7046; doi:10.1039/c2dt30453h

data_7019473
_publ_section_title
;
 Complexes with 3-(pyridin-2-yl)imidazo[1,5-a]pyridine ligands by
 spontaneous dimerization of pyridine-2-carboxaldehyde within the
 coordination sphere of manganese(ii) in a one-pot reaction.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7041
_journal_page_last               7046
_journal_paper_doi               10.1039/c2dt30453h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C28 H33 Mn N3 O4 P2 S4'
_chemical_formula_weight         720.69
_chemical_name_systematic
;
?
;
_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                93.077(4)
_cell_angle_beta                 92.869(4)
_cell_angle_gamma                94.410(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9962(4)
_cell_length_b                   10.7939(4)
_cell_length_c                   15.5695(8)
_cell_measurement_reflns_used    6104
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4720
_cell_measurement_theta_min      2.0423
_cell_volume                     1670.05(13)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4757
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_details
;
1 omega 28.00 54.00 1.0000 13.0800
omega____ theta____ kappa____ phi______ frames
- -11.8877 77.0000 60.0000 26

2 omega -19.00 91.00 1.0000 13.0800
omega____ theta____ kappa____ phi______ frames
- 12.4346 77.0000 -30.0000 110

3 omega -2.00 82.00 1.0000 13.0800
omega____ theta____ kappa____ phi______ frames
- 12.4346 77.0000 90.0000 84

4 omega -21.00 91.00 1.0000 13.0800
omega____ theta____ kappa____ phi______ frames
- 12.4346 77.0000 -150.0000 112

;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0165053000
_diffrn_orient_matrix_UB_12      0.0126301000
_diffrn_orient_matrix_UB_13      0.0446097000
_diffrn_orient_matrix_UB_21      0.0548503000
_diffrn_orient_matrix_UB_22      0.0415166000
_diffrn_orient_matrix_UB_23      -0.0098711000
_diffrn_orient_matrix_UB_31      -0.0424134000
_diffrn_orient_matrix_UB_32      0.0497526000
_diffrn_orient_matrix_UB_33      0.0004157000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14617
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.4720
_diffrn_reflns_theta_min         2.0423
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.3987
_exptl_crystal_size_mid          0.3723
_exptl_crystal_size_min          0.1326
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.0026(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         7756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0704
_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^)+(0.0261P)^2^+10.8999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.1981
_reflns_number_gt                5719
_reflns_number_total             7756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30453h.txt
_cod_data_source_block           Compound_2b_mnqoxab
_cod_original_cell_volume        1670.04(13)
_cod_database_code               7019473