Poly[[[(1,10-phenanthroline)manganese(II)]-μ~3~-2-nitrobenzene-1,4-dicarboxylato] monohydrate]
Zhu, Long-Guan; Xiao, Hong-Ping; Acta Crystallographica Section E 61 (2005) m769–m771; doi:10.1107/S1600536805009086

data_2205398
_publ_section_title
;Poly[[[(1,10-phenanthroline)manganese(II)]-\m~3~-2-nitrobenzene-1,4-dicarboxylato]
 monohydrate]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m769
_journal_page_last               m771
_journal_paper_doi               10.1107/S1600536805009086
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Mn (C8 H3 N O6) (C12 H8 N2)], H2 O'
_chemical_formula_moiety         'C20 H11 Mn N3 O6, H2 O'
_chemical_formula_sum            'C20 H13 Mn N3 O7'
_chemical_formula_weight         462.27
_chemical_name_systematic
;
Poly[[[(1,10-phenanthroline)manganese(II)]-\m~3~-2-nitrobenzene-1,4-
dicarboxylato] monohydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 94.659(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.515(3)
_cell_length_b                   9.927(2)
_cell_length_c                   20.948(3)
_cell_measurement_reflns_used    3483
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.557
_cell_measurement_theta_min      2.207
_cell_volume                     3837.5(11)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7693
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.8909
_exptl_absorpt_correction_T_min  0.8198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3197
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0503P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                2021
_reflns_number_total             3197
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac6166.cif
_cod_data_source_block           I
_cod_original_cell_volume        3837.0(10)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2205398
_cod_database_fobs_code          2205398