The first crystallographically established bis-qtpy (qtpy = 2,2'∶6',2″∶6″,2-quaterpyridine) metal complex
Daniela Belli Dell'Amico; Fausto Calderazzo; Ulli Englert; Luca Labella; Fabio Marchetti; J. Chem. Soc., Dalton Trans.  (2001) 357–358; doi:10.1039/b100360g

data_7010554
_publ_section_title
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 The first crystallographically established bis-qtpy
 (qtpy&#x00A0;=&#x00A0;2,2'&#x2236;6',2&#x2033;&#x2236;6&#x2033;,2-quaterpyridine)
 metal complex
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_journal_issue                   4
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              357
_journal_page_last               358
_journal_paper_doi               10.1039/b100360g
_journal_year                    2001
_chemical_formula_moiety         '[Fe(N4C20H14)2](ClO4)2'
_chemical_formula_sum            'C40 H28 Cl2 Fe N8 O8'
_chemical_formula_weight         875.45
_chemical_name_systematic
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Iron-bis(2,2':6',2'':6'',2'''-quaterpyridine) diperchlorate

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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.39(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.392(3)
_cell_length_b                   8.867(4)
_cell_length_c                   40.177(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      18
_cell_volume                     3701(2)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.074
_diffrn_reflns_av_sigmaI/netI    0.3962
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            11938
_diffrn_reflns_theta_full        61.94
_diffrn_reflns_theta_max         61.94
_diffrn_reflns_theta_min         4.37
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.178
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
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37 azimuthal scans in steps of 10 degrees

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_exptl_crystal_colour            Ruby-red
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          '0.33 mm'
_exptl_crystal_size_mid          '0.21 mm'
_exptl_crystal_size_min          '0.10 mm'
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.753
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         5730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.753
_refine_ls_R_factor_all          0.2339
_refine_ls_R_factor_gt           0.0741
_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^)+(0.0139P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                1859
_reflns_number_total             5730
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b100360g.txt
_cod_data_source_block           ll2
_cod_depositor_comments
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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 
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_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7010554