Formation of a [2 + 2]-heterotetranuclear macrocycle from reaction of a platina-homoditopic ligand with iron(II).
Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Schaffner, Sylvia; Shardlow, Ellen J.; Dalton transactions (Cambridge, England : 2003)  (2005) 234–235; doi:10.1039/b416621c

data_7008083
_publ_section_title
;
 Formation of a [2 + 2]-heterotetranuclear macrocycle from reaction of
 a platina-homoditopic ligand with iron(II).
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              234
_journal_page_last               235
_journal_paper_doi               10.1039/b416621c
_journal_year                    2005
_chemical_formula_moiety         'C55.50 H64.00 F12 Fe1 N8 O2 P4 Pt1'
_chemical_formula_sum            'C55.5 H64 F12 Fe N8 O2 P4 Pt'
_chemical_formula_weight         1477.98
_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
_audit_creation_date             04-10-08
_audit_creation_method           CRYSTALS_ver_12.24
_cell_angle_alpha                90
_cell_angle_beta                 94.6196(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8860(2)
_cell_length_b                   18.4187(2)
_cell_length_c                   24.1365(3)
_cell_measurement_reflns_used    28395
_cell_measurement_temperature    123
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     6153.15(13)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            55770
_diffrn_reflns_theta_full        27.875
_diffrn_reflns_theta_max         27.875
_diffrn_reflns_theta_min         2.943
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.694
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       plate
_exptl_crystal_F_000             2964
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         9363
_refine_ls_number_restraints     256
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.018085
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
p=P(6)*max(Fo^2^,0) + (1-P(6))Fc^2^
Method = SHELXL 97 (Sheldrick, 1997)
W = 1. / [Sigma^2^(F*)+(P(1)p)^2^+P(2)p+P(4)+P(5)Sin(theta) ]
P(i) are:
0.172E-01 0.00 0.00 0.00 0.00 0.333
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0391
_refine_ls_wR_factor_gt          0.0346
_refine_ls_wR_factor_ref         0.0346
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                9363
_reflns_number_total             14640
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.06457(5)
_oxford_structure_analysis_title ejsPurple_123k
_cod_data_source_file            b416621c.txt
_cod_data_source_block           ejsPurple_123k
_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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C55.50 H64.00 F12 Fe1 N8 O2 P4 Pt1'
_cod_database_code               7008083