Bis[4'-(4-methylphenyl)-2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']manganese(II) bis(perchlorate)
Liu, Han-Guo; Qiu, Yong-Cai; Wu, Jian-Zhong; Acta Crystallographica Section E 63 (2007) m2393–m2394; doi:10.1107/S1600536807040391

data_2215101
_publ_section_title
;Bis[4'-(4-methylphenyl)-2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']manganese(II)
 bis(perchlorate)
;
_journal_coeditor_code           GG2037
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2393
_journal_page_last               m2394
_journal_paper_doi               10.1107/S1600536807040391
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C22 H17 N3)2] (Cl O4)2'
_chemical_formula_moiety         'C44 H34 Mn N6 2+ , 2Cl O4 -'
_chemical_formula_sum            'C44 H34 Cl2 Mn N6 O8'
_chemical_formula_weight         900.61
_chemical_name_common
;
Bis[4'-(4-methylphenyl)-2,2':6',2''-terpyridine-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']manganese(II) bis(perchlorate)
;
_chemical_name_systematic
;
Bis[4'-(4-methylphenyl)-2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',
<i>N</i>'']manganese(II) bis(perchlorate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.339(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2372(4)
_cell_length_b                   15.4778(4)
_cell_length_c                   15.9465(4)
_cell_measurement_reflns_used    8356
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.36
_cell_volume                     4220.61(19)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0899
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45630
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         8296
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1562
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1047P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.2044
_reflns_number_gt                4836
_reflns_number_total             8296
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2037.cif
_cod_data_source_block           I
_cod_original_cell_volume        4220.60(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215101
_cod_database_fobs_code          2215101