Partial spin crossover behaviour in a dinuclear iron(ii) triple helicate.
Archer, Rosanna J.; Hawes, Chris S.; Jameson, Guy N. L.; McKee, Vickie; Moubaraki, Boujemaa; Chilton, Nicholas F.; Murray, Keith S.; Schmitt, Wolfgang; Kruger, Paul E.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 12368–12373; doi:10.1039/c1dt11381j

data_7017414
_publ_section_title
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 Partial spin crossover behaviour in a dinuclear iron(ii) triple helicate.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12368
_journal_page_last               12373
_journal_paper_doi               10.1039/c1dt11381j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C66 H60 Cl4 Fe2 N18 O20.5'
_chemical_formula_weight         1686.82
_chemical_name_systematic
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?

;
_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                 107.88(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.82(4)
_cell_length_b                   27.22(8)
_cell_length_c                   18.98(6)
_cell_measurement_reflns_used    1825
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.95
_cell_measurement_theta_min      2.97
_cell_volume                     7287(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX 2 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'ALS Station 11.3.1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.5358
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37303
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.4708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1, Sheldrick, G.M., (2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.670
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.0035(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         7330
_refine_ls_number_restraints     1996
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.3104
_refine_ls_R_factor_gt           0.1242
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2600
_refine_ls_wR_factor_ref         0.3435
_reflns_number_gt                2284
_reflns_number_total             7330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11381j.txt
_cod_data_source_block           1H2O
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        7284(36)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C66 H60 Cl4 Fe2 N18 O20.50'
_cod_database_code               7017414