The conjugate acid of bis{4′-(4-pyridyl)-2,2′:6′,2″-terpyridine}iron(ii) as a self-complementary hydrogen-bonded building block
Beves, Jonathon E.; Constable, Edwin C.; Housecroft, Catherine E.; Kepert, Cameron J.; Neuburger, Markus; Price, David J.; Schaffner, Silvia; CrystEngComm 9 (2007) 1073–; doi:10.1039/b710332h

data_7203082
_publ_section_title
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 The conjugate acid of
 bis{4&#x2032;-(4-pyridyl)-2,2&#x2032;:6&#x2032;,2&#x2033;-terpyridine}iron(ii)
 as a self-complementary hydrogen-bonded building block
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_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1073
_journal_paper_doi               10.1039/b710332h
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C42 H35 Cl3 Fe N8 O13'
_chemical_formula_weight         1021.98
_chemical_name_common            '[Fe(tpypy)(tpypyH)](ClO4)3.EtOH'
_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                 105.060(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.367(11)
_cell_length_b                   16.290(13)
_cell_length_c                   18.720(15)
_cell_measurement_reflns_used    817
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.6135
_cell_measurement_theta_min      2.577
_cell_volume                     4231(6)
_computing_cell_refinement       'SMART (BrukerAXS, 1997)'
_computing_data_collection       'SMART (BrukerAXS, 1997)'
_computing_data_reduction        'SAINT+ (BrukerAXS, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.1364
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41745
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         66
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker 1995'
_exptl_crystal_colour            'dark red/purple'
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.008
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         10085
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0615
_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^)+(0.0579P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                5425
_reflns_number_total             10085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710332h.txt
_cod_data_source_block           jb34abs
_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)/c
_cod_database_code               7203082