Aqua(dicyanamido-κ<i>N</i>^1^)(nitrato-κ^2^<i>O</i>,<i>O</i>')(2,3,5,6-tetra-2-pyridylpyrazine-κ^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^)manganese(II)
Callejo, Lorena; De la Pinta, Noelia; Vitoria, Pablo; Cortés, Roberto; Acta Crystallographica Section E 65 (2009) m68–m69; doi:10.1107/S1600536808041755

data_2220488
_publ_section_title
Aqua(dicyanamido-\k<i>N</i>^1^)(nitrato-\k^2^<i>O</i>,<i>O</i>')(2,3,5,6-tetra-2-pyridylpyrazine-\k^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^)manganese(II)
_journal_coeditor_code           FJ2176
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m68
_journal_page_last               m69
_journal_paper_doi               10.1107/S1600536808041755
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn (C2 N3) (N O3) (C24 H16 N6) (H2 O)]'
_chemical_formula_moiety         'C26 H18 Mn1 N10 O4'
_chemical_formula_sum            'C26 H18 Mn N10 O4'
_chemical_formula_weight         589.44
_chemical_name_systematic
;
Aqua(dicyanamido-\kN^1^)(nitrato-\k^2^<i>O</i>,<i>O</i>')(2,3,5,6-tetra-2-
pyridylpyrazine-\k^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^)manganese(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.491(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0988(11)
_cell_length_b                   9.7739(8)
_cell_length_c                   18.7205(13)
_cell_measurement_reflns_used    2543
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      31.8636
_cell_measurement_theta_min      3.17
_cell_volume                     2571.8(3)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2007)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 Burla <i>et al.</i> (2005)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.3504
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24694
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0.0(3)
_diffrn_standards_interval_count 60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.96873
_exptl_absorpt_correction_T_min  0.85592
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      1.475
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.4163
_exptl_crystal_size_mid          0.3122
_exptl_crystal_size_min          0.0800
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         7480
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0676P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                4848
_reflns_number_total             7480
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2176.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C26 H18 Mn1 N10 O4'
_cod_database_code               2220488
_cod_database_fobs_code          2220488