Crystal structure of bis(bis(1,10-phenanthroline-N,N')(μ-2- iodobenzoato)manganese(II)) diiodide dihydrate, [Mn~2~(C~7~H~4~O~2~I) ~2~(C~12~H~8~N~2~)~4~][I]~2~ · 2H~2~O
Zhang, Bi-Song; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 274–276; doi:

data_8102149
_publ_section_title
;
Crystal structure of bis(bis(1,10-phenanthroline-N,N')(\m-2-
iodobenzoato)manganese(II)) diiodide dihydrate, [Mn~2~(C~7~H~4~O~2~I)
~2~(C~12~H~8~N~2~)~4~][I]~2~ &#x00B7; 2H~2~O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              274
_journal_page_last               276
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     '[Mn(C7H4O2I)(C12H8N2)2]2I2 \times  2H~2~O'
_chemical_formula_sum            'C62 H44 I4 Mn2 N8 O6'
_chemical_formula_weight         1614.53
_chemical_name_systematic
; 
bis[bis(1,10-phenanthroline-N,N')(\m-2-iodo-benzoato)manganese(II)] 
diiodide dihydrate, [Mn(C7H4O2I)(C12H8N2)2]2I2 \times  2H~2~O
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.572(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.7928(12)
_cell_length_b                   19.7357(19)
_cell_length_c                   11.2061(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3044.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX CCD II'
_diffrn_measurement_method       phi/omega
_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  0.0758
_diffrn_reflns_av_sigmaI/netI    0.1049
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19838
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    2.500
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.138
_refine_diff_density_max         1.173
_refine_diff_density_min         -1.600
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.0007(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         7400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_gt           0.0754
_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^)+(0.1262P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2062
_refine_ls_wR_factor_ref         0.2417
_reflns_number_gt                3148
_reflns_number_total             7400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2042.cff
_cod_data_source_block           d
_cod_depositor_comments
;
 Replacing the "&#x00B7;" substring with the "\\times " substring in the
 values of the _chemical_formula_structural and _chemical_name_systematic
 data items.

 Antanas Vaitkus,
 2017-03-29
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_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8102149