Diaquaiodido(2,3,5,6-tetra-2-pyridylpyrazine-κ^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^)manganese(II) iodide monohydrate
Ha, Kwang; Acta Crystallographica Section E 67 (2011) m1333–; doi:10.1107/S1600536811035434

data_2232131
_publ_section_title
;
 Diaquaiodido(2,3,5,6-tetra-2-pyridylpyrazine-\k^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^)manganese(II)
 iodide monohydrate
;
_journal_coeditor_code           ZQ2121
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1333
_journal_paper_doi               10.1107/S1600536811035434
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn I (C24 H16 N6) (H2 O)2] I, H2 O'
_chemical_formula_moiety         'C24 H20 I Mn N6 O2, H2 O, I'
_chemical_formula_sum            'C24 H22 I2 Mn N6 O3'
_chemical_formula_weight         751.22
_chemical_name_systematic
;Diaquaiodido(2,3,5,6-tetra-2-pyridylpyrazine-
\k^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^)manganese(II) iodide monohydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.944(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.977(3)
_cell_length_b                   13.880(5)
_cell_length_c                   12.134(4)
_cell_measurement_reflns_used    5752
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.58
_cell_volume                     1330.6(8)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9685
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.854
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.827714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.061
_refine_diff_density_min         -1.413
_refine_ls_abs_structure_details 'Flack (1983); 2033 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5463
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0000P)^2^+7.6642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                4463
_reflns_number_total             5463
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2121.cif
_cod_data_source_block           I
_cod_original_cell_volume        1330.5(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2232131
_cod_database_fobs_code          2232131