Pt-[NCN] Pincer Conducting Metallopolymers That Display Redox-Attenuated Metal−Ligand Interactions
Milum, Kristen M.; Kim, Young Nam; Holliday, Bradley J.; Chemistry of Materials 22 (2010) 2414–; doi:10.1021/cm100762s

data_4000880
_publ_section_title
;
 Pt-[NCN] Pincer Conducting Metallopolymers That Display Redox-Attenuated
 Metal&#x2212;Ligand Interactions
;
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2414
_journal_paper_doi               10.1021/cm100762s
_journal_volume                  22
_journal_year                    2010
_chemical_formula_moiety         '3(C41 H32 N3 Pt S4), O4 S, B F4'
_chemical_formula_sum            'C123 H96 B F4 N9 O4 Pt3 S13'
_chemical_formula_weight         2852.95
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.6820(10)
_cell_angle_beta                 108.7360(10)
_cell_angle_gamma                95.7400(10)
_cell_formula_units_Z            2
_cell_length_a                   18.6410(2)
_cell_length_b                   19.8492(3)
_cell_length_c                   21.2347(4)
_cell_measurement_reflns_used    78311
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     6866.0(2)
_computing_cell_refinement       'Collect software, Nonius, B.V. 1998'
_computing_data_collection       'Collect software, Nonius, B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \W-Scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.1151
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48307
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    3.301
_exptl_absorpt_correction_T_max  0.7782
_exptl_absorpt_correction_T_min  0.5047
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.924
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1546
_refine_ls_number_reflns         31001
_refine_ls_number_restraints     726
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0913P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                16279
_reflns_number_total             31001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm100762s_si_003.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6865.98(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4000880