Bis[6-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)picolinato-κ^2^<i>N</i>,<i>O</i>]manganese(II) bis(3,5-dinitrobenzoic acid) solvate
Hu, Fei-Long; Yin, Xian-Hong; Luo, Wei-Qiang; Zhao, Kai; Lin, Cui-Wu; Acta Crystallographica Section E 64 (2008) m883–; doi:10.1107/S1600536808016759

data_2218850
_publ_section_title
;Bis[6-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^)picolinato-\k^2^<i>N</i>,<i>O</i>]manganese(II)
 bis(3,5-dinitrobenzoic acid) solvate
;
_journal_coeditor_code           YA2067
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m883
_journal_paper_doi               10.1107/S1600536808016759
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C11 H10 N3 O2)2] , 2C7 H4 N2 O6'
_chemical_formula_moiety         'C22 H20 Mn N6 O4 , 2C7 H4 N2 O6'
_chemical_formula_sum            'C36 H28 Mn N10 O16'
_chemical_formula_weight         911.62
_chemical_name_systematic
;
Bis[6-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-\kN^2^)picolinato-
\k^2^N,O]manganese(II) bis(3,5-dinitrobenzoic acid) solvate
;
_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           SHELXL97
_cell_angle_alpha                69.1800(10)
_cell_angle_beta                 88.085(2)
_cell_angle_gamma                67.9680(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4291(10)
_cell_length_b                   13.7472(18)
_cell_length_c                   15.736(2)
_cell_measurement_reflns_used    4193
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.3
_cell_volume                     1941.7(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART 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  0.029
_diffrn_reflns_av_sigmaI/netI    0.059
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10090
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.4
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.43
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         6713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.068
_refine_ls_R_factor_gt           0.045
_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^)+(0.0574P)^2^+0.4835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.108
_refine_ls_wR_factor_ref         0.127
_reflns_number_gt                4919
_reflns_number_total             6713
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2067.cif
_cod_data_source_block           I
_cod_database_code               2218850
_cod_database_fobs_code          2218850