Dynamic Behavior in Diplatinum Metalloreceptors
Andrew J. Baer; Bryan D. Koivisto; Adrien P. Côté; Nicholas J. Taylor; Garry S. Hanan; Hélène Nierengarten; Alain Van Dorsselaer; Inorganic Chemistry 41 (2002) 4987–4989; doi:10.1021/ic0256819

data_4318608
_publ_section_title
;
 Dynamic Behavior in Diplatinum Metalloreceptors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4987
_journal_page_last               4989
_journal_paper_doi               10.1021/ic0256819
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C150 H198 F48 N21 O11 P16 Pt4'
_chemical_formula_weight         5104.53
_chemical_name_systematic
; 
 ? 
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.158(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2383(14)
_cell_length_b                   31.882(3)
_cell_length_c                   38.187(3)
_cell_measurement_reflns_used    8356
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      2.4
_cell_volume                     19770(3)
_computing_cell_refinement       SAINTPLUS
_computing_data_collection       SMART
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       Omega
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            100478
_diffrn_reflns_theta_full        24.75
_diffrn_reflns_theta_max         24.75
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    3.308
_exptl_absorpt_correction_T_max  0.8619
_exptl_absorpt_correction_T_min  0.4334
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Needle prism'
_exptl_crystal_F_000             10104
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.335
_refine_diff_density_min         -1.871
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.292
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2202
_refine_ls_number_reflns         33704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.292
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                23767
_reflns_number_total             33704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0256819_s2.cif
_cod_data_source_block           pt9292m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        19769(3)
_cod_original_formula_sum        'C131 H198 C19 F48 N21 O11 P16 Pt4'
_cod_database_code               4318608