Small molecule regulation of self-association and catalytic activity in a supramolecular coordination complex.
McGuirk, C. Michael; Stern, Charlotte L.; Mirkin, Chad A.; Journal of the American Chemical Society 136 (2014) 4689–4696; doi:10.1021/ja500214r

data_4121517
_publ_section_title
;
 Small molecule regulation of self-association and catalytic activity in a
 supramolecular coordination complex.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4689
_journal_page_last               4696
_journal_paper_doi               10.1021/ja500214r
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C54 H50 N4 O2 P2 Pt S2, 2(B F4), 2(C H2 Cl)'
_chemical_formula_sum            'C56 H54 B2 Cl2 F8 N4 O2 P2 Pt S2'
_chemical_formula_weight         1380.70
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2013-02-27
_audit_creation_method
;
  Olex2 1.2
  (compiled Dec  5 2012 16:17:34, GUI svn.r4385)
;
_cell_angle_alpha                83.2982(19)
_cell_angle_beta                 80.3787(18)
_cell_angle_gamma                68.0669(17)
_cell_formula_units_Z            2
_cell_length_a                   10.8806(4)
_cell_length_b                   13.5311(4)
_cell_length_c                   20.3845(7)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.95
_cell_measurement_theta_min      2.52
_cell_volume                     2739.92(16)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Beta test 
;
_computing_structure_solution    'SHELXT, G.M. Sheldrick, Beta test'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45025
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.045
_diffrn_reflns_theta_min         1.015
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.868
_exptl_absorpt_correction_T_max  0.8311
_exptl_absorpt_correction_T_min  0.5863
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'A numerical absorption correction was applied (Bruker, XPREP). Minimum and maximum transmission factors were: 0.5863 and 0.8311, respectively.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.128
_refine_diff_density_max         1.856
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         15990
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0379P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11989
_reflns_number_total             15990
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja500214r_si_002.cif
_cod_data_source_block           n2508
_cod_database_code               4121517
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  H50 of C50, H51 of C51, H52 of C52, H53 of C53, H54 of C54, H35 of C35, H24
  of C24, H25 of C25, H26 of C26, H27 of C27, {H28A,H28B} of C28, H33 of C33,
  H32 of C32, {H29A,H29B} of C29, H31 of C31, {H55A,H55B} of C55, H11 of C11,
  H12 of C12, H13 of C13, H14 of C14, H15 of C15, H17 of C17, H4A of C4, H21 of
  C21, H20 of C20, H19 of C19, H18 of C18, H8 of C8, H23 of C23, H5 of C5, H6
  of C6, {H56A,H56B} of C56, H47 of C47, H46 of C46, H45 of C45, H44 of C44,
  H42 of C42, H41 of C41, H40 of C40, H39 of C39, H38 of C38, H48 of C48, {H2A,
  H2B} of C2, {H1A,H1B} of C1, H4 of N4, H3 of N3, H2 of N2, H1 of N1
2. Restrained distances
 F7-B2 - F7A-B2 - F8-B2 - F8A-B2
 with sigma of 0.02
3. Rigid bond restraints
 F7, F8, F7A, F8A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
F7 - F8 - F7A - F8A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
5. Others
 Sof(F7)=Sof(F8)=1-Sof(F8)=1-Sof(F8)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C28(H28A,H28B), C29(H29A,H29B), C55(H55A,H55B),
 C56(H56A,H56B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4A), C5(H5), C6(H6), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C31(H31), C32(H32), C33(H33), C35(H35),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
;
_shelx_estimated_absorpt_t_max   0.710
_shelx_estimated_absorpt_t_min   0.518
_shelx_hkl_checksum              69162
_shelx_res_checksum              8442
_shelxl_version_number           2012-9