<i>trans</i>-Bis(nitrato-κ<i>O</i>)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II)
Saphu, Watcharin; Chanthee, Songwuit; Chainok, Kittipong; Harding, David J.; Pakawatchai, Chaveng; Acta Crystallographica Section E 68 (2012) m1026–; doi:10.1107/S1600536812029364

data_2235928
_publ_section_title
;
 <i>trans</i>-Bis(nitrato-\k<i>O</i>)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)
;
_journal_coeditor_code           NG5277
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1026
_journal_paper_doi               10.1107/S1600536812029364
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn (N O3)2 (C12 H8 N2)2]'
_chemical_formula_moiety         'C24 H16 Mn N6 O6'
_chemical_formula_sum            'C24 H16 Mn N6 O6'
_chemical_formula_weight         539.37
_chemical_name_systematic
;
<i>trans</i>-Bis(nitrato-\k<i>O</i>)bis(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')manganese(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 105.3870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6191(6)
_cell_length_b                   15.1164(8)
_cell_length_c                   13.4526(7)
_cell_measurement_reflns_used    3448
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.13
_cell_measurement_theta_min      2.46
_cell_volume                     2278.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w and \f 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  0.0278
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13250
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2748
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0483P)^2^+0.5759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                2367
_reflns_number_total             2748
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5277.cif
_cod_data_source_block           I
_cod_database_code               2235928
_cod_database_fobs_code          2235928