Preparation of buta-1,3-diynyl complexes of platinum(II) and their use in the construction of neutral molecular squares: synthesis, structural and theoretical characterisation of cyclo-{Pt(μ-CCCC)(dppe)}4 and related chemistry
Michael I. Bruce; Karine Costuas; Jean-François Halet; Ben C. Hall; Paul J. Low; Brian K. Nicholson; Brian W. Skelton; Allan H. White; J. Chem. Soc., Dalton Trans.  (2002) 383–398; doi:10.1039/b107929h

data_7011133
_publ_section_title
;
 Preparation of buta-1,3-diynyl complexes of platinum(II) and their use
 in the construction of neutral molecular squares: synthesis,
 structural and theoretical characterisation of
 cyclo-{Pt(\m-CCCC)(dppe)}4 and related chemistry
;
_journal_issue                   3
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              383
_journal_page_last               398
_journal_paper_doi               10.1039/b107929h
_journal_year                    2002
_chemical_formula_sum            'C129 H123 O5.5 P8 Pt4 S4.5'
_chemical_formula_weight         2933.81
_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'
_audit_creation_date             01-04-01
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.00000
_cell_angle_beta                 91.9370(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   21.5240(10)
_cell_length_b                   30.235(2)
_cell_length_c                   19.1550(10)
_cell_measurement_reflns_used    7551
_cell_measurement_temperature    300
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      0
_cell_volume                     12458.5(12)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  xtal
_computing_structure_solution    xtal
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Mo-K\a
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .145
_diffrn_reflns_av_sigmaI/netI    .252
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            139421
_diffrn_reflns_theta_max         24.79
_diffrn_reflns_theta_min         .95
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.707
_exptl_absorpt_correction_T_max  .831
_exptl_absorpt_correction_T_min  .6
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       rod
_exptl_crystal_F_000             5780
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         2.019
_refine_diff_density_min         -.86
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         9947
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          .141
_refine_ls_R_factor_gt           .052
_refine_ls_shift/su_max          .282
_refine_ls_shift/su_mean         .007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .064
_refine_ls_wR_factor_ref         .05
_reflns_d_resolution_high        .847
_reflns_d_resolution_low         21.42
_reflns_limit_h_max              25
_reflns_limit_h_min              0
_reflns_limit_k_max              35
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -22
_reflns_number_gt                9947
_reflns_number_total             21456
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b107929h.txt
_cod_data_source_block           br633
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multiscan' changed to 'multi-scan'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      P_1_21/c_1
_cod_database_code               7011133