<i>catena</i>-Poly[[[aqua(di-2-pyridylamine-κ^2^<i>N</i>^2^,<i>N</i>^2'^)manganese(II)]-μ-5-ferrocenylbenzene-1,3-dicarboxylato-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^] methanol monosolvate monohydrate]
Liu, Wei; Zhang, Gang; Acta Crystallographica Section E 67 (2011) m989–m990; doi:10.1107/S1600536811022781

data_2230631
_publ_section_title
;
 <i>catena</i>-Poly[[[aqua(di-2-pyridylamine-\k^2^<i>N</i>^2^,<i>N</i>^2'^)manganese(II)]-\m-5-ferrocenylbenzene-1,3-dicarboxylato-\k^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^]
 methanol monosolvate monohydrate]
;
_journal_coeditor_code           FJ2428
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m989
_journal_page_last               m990
_journal_paper_doi               10.1107/S1600536811022781
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Fe Mn (C5 H5) (C13 H7 O4) (C10 H9 N3) (H2 O)], C H4 O, H2 O'
_chemical_formula_moiety         'C29 H29 Fe Mn N3 O7'
_chemical_formula_sum            'C29 H29 Fe Mn N3 O7'
_chemical_formula_weight         642.34
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aqua(di-2-pyridylamine-
\k^2^<i>N</i>^2^,<i>N</i>^2'^)manganese(II)]-\m-
5-ferrocenylbenzene-1,3-dicarboxylato-
\k^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^] methanol monosolvate
monohydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           CrystalClearVersion1.3
_cell_angle_alpha                93.03(3)
_cell_angle_beta                 99.94(3)
_cell_angle_gamma                94.72(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4550(19)
_cell_length_b                   10.174(2)
_cell_length_c                   15.153(3)
_cell_measurement_reflns_used    2530
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.83
_cell_measurement_theta_min      2.2
_cell_volume                     1427.6(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8342
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.148
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5520
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.5123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                4259
_reflns_number_total             5520
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2428.cif
_cod_data_source_block           I
_cod_original_cell_volume        1427.5(5)
_cod_database_code               2230631
_cod_database_fobs_code          2230631