Mononuclear and three-dimensional metal complexes based on a multidentate hydrazone ligand
Liu, Yan-Fei; Liu, Ya-Ping; Zhang, Ke-Ke; Ren, Qing-Ling; Qin, Jie; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615000698

data_2019787
_publ_section_title
;
 Mononuclear and three-dimensional metal complexes based on a multidentate
 hydrazone ligand
;
_journal_coeditor_code           KU3143
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615000698
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Mn (C12 H10 N5 O)2]'
_chemical_formula_moiety         'C24 H20 Mn N10 O2'
_chemical_formula_sum            'C24 H20 Mn N10 O2'
_chemical_formula_weight         535.44
_chemical_name_systematic
Bis{<i>N</i>'-[1-(pyrazin-2-yl-\k<i>N</i>^1^)ethylidene]nicotinohydrazidato-\k^2^<i>N</i>',<i>O</i>]manganese(II)
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3790(7)
_cell_length_b                   19.2445(13)
_cell_length_c                   9.8987(6)
_cell_measurement_reflns_used    3587
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.40
_cell_measurement_theta_min      2.84
_cell_volume                     2358.1(3)
_computing_cell_refinement
;
SMART (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_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      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11335
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.9309
_exptl_absorpt_correction_T_min  0.8683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.210
_refine_ls_abs_structure_details
;
Flack (1983), with 1050 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2251
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0499P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                1696
_reflns_number_total             2251
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3143sup1.cif
_cod_data_source_block           II
_cod_database_code               2019787
_cod_database_fobs_code          2019787