Acetylides of cycloplatinated ferrocenylamines; synthesis and redox chemistry†
McAdam, C. John; Blackie, Evan J.; Morgan, Joy L.; Mole, Sarah A.; Robinson, Brian H.; Simpson, Jim; Journal of the Chemical Society, Dalton Transactions  (2001) 2362–; doi:10.1039/b101776o

data_7702585
_publ_section_title
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 Acetylides of cycloplatinated ferrocenylamines; synthesis and redox
 chemistry&#x2020;
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_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2362
_journal_paper_doi               10.1039/b101776o
_journal_year                    2001
_chemical_formula_moiety         'C27 H31 Fe2 N O S Pt 1/2 H2O 1/2 H2O'
_chemical_formula_sum            'C27 H33 Fe2 N O2 Pt S'
_chemical_formula_weight         740.38
_chemical_name_systematic
; 
(\m~2~-\h^5^-dimethylaminomethylcyclopentadienyl)-(\h^5^-cyclopentadienyl)-iron-
(ferrocenylethynyl-dimethylsulfoxide-platinum(II)) 2(1/2 water solvate)
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/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                 112.810(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.924(10)
_cell_length_b                   10.132(3)
_cell_length_c                   19.366(6)
_cell_measurement_reflns_used    33369
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.14
_cell_volume                     5412(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL 1994'
_computing_molecular_graphics
;

TITAN2000 (Hunter & Simpson 1999) & SHELXTLPC (Sheldrick 1990) 

;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33369
_diffrn_reflns_theta_full        26.52
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    6.315
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.707632
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Bruker 1997'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.919
_refine_diff_density_min         -2.795
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    'AFIX in SHELXL-97'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+53.7846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                4738
_reflns_number_total             5535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101776o.txt
_cod_data_source_block           compound_5
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_cell_volume        5413(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7702585