(4'-Ferrocenyl-2,2':6',2''-terpyridine-κ^3^<i>N</i>^1^,<i>N</i>^1'^,<i>N</i>^1''^)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II) bis(perchlorate) acetonitrile monosolvate
Tang, Si-Ping; Kuang, Dai-Zhi; Feng, Yong-Lan; Acta Crystallographica Section E 65 (2009) m830–; doi:10.1107/S1600536809023939

data_2222385
_publ_section_title
;(4'-Ferrocenyl-2,2':6',2''-terpyridine-\k^3^<i>N</i>^1^,<i>N</i>^1'^,<i>N</i>^1''^)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)
 bis(perchlorate) acetonitrile monosolvate
;
_journal_coeditor_code           JH2081
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m830
_journal_paper_doi               10.1107/S1600536809023939
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Fe Zn (C5 H5) (C20 H14 N3) (C12 H8 N2)] (Cl O4)2, C2 H3 N'
_chemical_formula_moiety         'C37 H27 Fe N5 Zn 2+, 2(Cl O4 -), C2 H3 N'
_chemical_formula_sum            'C39 H30 Cl2 Fe N6 O8 Zn'
_chemical_formula_weight         902.81
_chemical_name_systematic
;
(4'-Ferrocenyl-2,2':6',2''-terpyridine-
\k^3^<i>N</i>^1^,<i>N</i>^1'^,<i>N</i>^1''^)(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')zinc(II) bis(perchlorate) 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                 97.739(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5426(12)
_cell_length_b                   12.0901(10)
_cell_length_c                   23.159(2)
_cell_measurement_reflns_used    2756
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.45
_cell_measurement_theta_min      2.27
_cell_volume                     3757.3(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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Bruker SMART 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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18927
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  0.8467
_exptl_absorpt_correction_T_min  0.7910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7351
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0631
_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^)+(0.0998P)^2^+0.0603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1885
_reflns_number_gt                4504
_reflns_number_total             7351
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2081.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222385
_cod_database_fobs_code          2222385