Bis[<i>N</i>-(8-quinolyl)pyridine-2-carboxamidato-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']manganese(III) perchlorate monohydrate
Meng, Qingguo; Wang, Lintong; Liu, Yanzhen; Pang, Yan; Acta Crystallographica Section E 64 (2008) m332–m332; doi:10.1107/S1600536808000287

data_2217440
_publ_section_title
;Bis[<i>N</i>-(8-quinolyl)pyridine-2-carboxamidato-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']manganese(III)
 perchlorate monohydrate
;
_journal_coeditor_code           CF2173
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m332
_journal_page_last               m332
_journal_paper_doi               10.1107/S1600536808000287
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C15 H10 N3 O)2] Cl O4, H2 O'
_chemical_formula_moiety         'C30 H20 Mn N6 O2 +, Cl O4 -, H2 O'
_chemical_formula_sum            'C30 H22 Cl Mn N6 O7'
_chemical_formula_weight         668.93
_chemical_name_systematic
;Bis[N-(8-quinolyl)pyridine-2-carboxamidato-\k^3^<i>N</i>,N',N'']manganate(III)
perchlorate
 monohydrate
;
_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                95.7860(10)
_cell_angle_beta                 91.592(2)
_cell_angle_gamma                90.4860(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2314(5)
_cell_length_b                   12.9987(10)
_cell_length_c                   12.0126(5)
_cell_measurement_reflns_used    4924
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.10
_cell_volume                     1433.48(15)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEXII CCD 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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5004
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.666
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0656
_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^)+(0.1288P)^2^+0.5125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1893
_reflns_number_gt                3731
_reflns_number_total             4920
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2173.cif
_cod_data_source_block           I
_cod_database_code               2217440
_cod_database_fobs_code          2217440