A second monoclinic polymorph of bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')diiodidomanganese(II)
Ha, Kwang; Acta Crystallographica Section E 67 (2011) m1351–; doi:10.1107/S1600536811036051

data_2232003
_publ_section_title
;
 A second monoclinic polymorph of
 bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')diiodidomanganese(II)
;
_journal_coeditor_code           NG5226
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1351
_journal_paper_doi               10.1107/S1600536811036051
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn I2 (C10 H8 N2)2]'
_chemical_formula_moiety         'C20 H16 I2 Mn N4'
_chemical_formula_sum            'C20 H16 I2 Mn N4'
_chemical_formula_weight         621.11
_chemical_name_systematic
;
Bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')diiodidomanganese(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.187(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.491(4)
_cell_length_b                   15.403(4)
_cell_length_c                   17.719(4)
_cell_measurement_reflns_used    2551
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      2.45
_cell_volume                     4224.3(18)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0894
_diffrn_reflns_av_sigmaI/netI    0.1218
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15547
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.560
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.804258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.827
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0230P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                2330
_reflns_number_total             5222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ng5226.cif
_cod_data_source_block           I
_cod_original_cell_volume        4224.6(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232003
_cod_database_fobs_code          2232003