<i>catena</i>-Poly[[diaquadichloridomanganese(II)]-μ-1,1'-bis(1<i>H</i>-1,2,4-triazol-1-ylmethyl)ferrocene]
Shi, Chong-Yu; Zhou, Xiao-Li; Wu, Bo; Zhu, Ni; Weia, Zhen-Shu; Acta Crystallographica Section E 66 (2010) m96–; doi:10.1107/S1600536809053823

data_2224614
_publ_section_title
<i>catena</i>-Poly[[diaquadichloridomanganese(II)]-\m-1,1'-bis(1<i>H</i>-1,2,4-triazol-1-ylmethyl)ferrocene]
_journal_coeditor_code           DN2521
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m96
_journal_paper_doi               10.1107/S1600536809053823
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe Mn (C8 H8 N3)2 Cl2 (H2 O)2]'
_chemical_formula_moiety         'C16 H20 Cl2 Fe Mn N6 O2'
_chemical_formula_sum            'C16 H20 Cl2 Fe Mn N6 O2'
_chemical_formula_weight         510.07
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaquadichloridomanganese(II)]-\m-1,1'-bis(1<i>H</i>-
1,2,4-triazol-1-ylmethyl)ferrocene]
;
_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           SHELXL-97
_cell_angle_alpha                98.963(2)
_cell_angle_beta                 101.076(2)
_cell_angle_gamma                103.939(2)
_cell_formula_units_Z            1
_cell_length_a                   5.9596(7)
_cell_length_b                   7.1630(8)
_cell_length_c                   12.4226(14)
_cell_measurement_reflns_used    1751
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      3.0
_cell_volume                     493.60(10)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) 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      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0074
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2618
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         3.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.670
_exptl_absorpt_correction_T_max  0.8507
_exptl_absorpt_correction_T_min  0.6706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             259
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.317
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0350P)^2^+0.4359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                1655
_reflns_number_total             1751
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2521.cif
_cod_data_source_block           I
_cod_database_code               2224614
_cod_database_fobs_code          2224614