Dichlorido(4'-ferrocenyl-2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')zinc acetonitrile monosolvate
Tang, Si-Ping; Feng, Yong-Lan; Kuang, Dai-Zhi; Acta Crystallographica Section E 67 (2011) m1017–; doi:10.1107/S1600536811024950

data_2231174
_publ_section_title
;
 Dichlorido(4'-ferrocenyl-2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')zinc
 acetonitrile monosolvate
;
_journal_coeditor_code           JH2301
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1017
_journal_paper_doi               10.1107/S1600536811024950
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe Zn (C5 H5) Cl2 (C20 H14 N3)], C2 H3 N'
_chemical_formula_moiety         'C25 H19 Cl2 Fe N3 Zn, C2 H3 N'
_chemical_formula_sum            'C27 H22 Cl2 Fe N4 Zn'
_chemical_formula_weight         594.61
_chemical_name_systematic
;
Dichlorido(4'-ferrocenyl-2,2':6',2''-terpyridine-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')zinc
acetonitrile monosolvate
;
_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                 104.514(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.799(2)
_cell_length_b                   12.998(2)
_cell_length_c                   14.594(2)
_cell_measurement_reflns_used    1833
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.25
_cell_measurement_theta_min      2.40
_cell_volume                     2534.0(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12737
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.754
_exptl_absorpt_correction_T_max  0.8442
_exptl_absorpt_correction_T_min  0.7431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0571P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                3301
_reflns_number_total             4938
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jh2301.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231174
_cod_database_fobs_code          2231174