Solution and Solid-State Properties of Luminescent M−M Bond-Containing Coordination/Organometallic Polymers Using the RNC-M2(dppm)2-CNR Building Blocks (M = Pd, Pt; R = Aryl, Alkyl)
Bérubé, Jean-François; Gagnon, Karl; Fortin, Daniel; Decken, Andreas; Harvey, Pierre D.; Inorganic Chemistry 45 (2006) 2812–2823; doi:10.1021/ic0509480

data_4331549
_publ_section_title
;
 Solution and Solid-State Properties of Luminescent M&#x2212;M
 Bond-Containing Coordination/Organometallic Polymers Using the
 RNC-M2(dppm)2-CNR Building Blocks (M = Pd, Pt; R = Aryl, Alkyl)
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2812
_journal_page_last               2823
_journal_paper_doi               10.1021/ic0509480
_journal_volume                  45
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C60 H62 B2 F8 N2 P4 Pt2'
_chemical_formula_sum            'C60 H62 B2 F8 N2 P4 Pt2'
_chemical_formula_weight         1498.8
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2004-08-09T16:11:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.536(8)
_cell_length_b                   19.930(6)
_cell_length_c                   26.506(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293
_cell_measurement_theta_max      70
_cell_measurement_theta_min      32.5
_cell_measurement_wavelength     1.54175
_cell_volume                     6622(5)
_computing_cell_refinement       DIFRAC
_computing_data_collection       CAD4
_computing_data_reduction        NRCVAX
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54175
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6835
_diffrn_reflns_theta_full        70
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         3.9
_exptl_absorpt_coefficient_mu    9.191
_exptl_absorpt_correction_T_max  0.2608
_exptl_absorpt_correction_T_min  0.0912
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.682
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.24(3)
_refine_ls_extinction_coef       0.00034(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         6835
_refine_ls_number_restraints     420
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1225P)^2^+3.5420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1772
_reflns_number_gt                5418
_reflns_number_total             6835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0509480sup3.cif
_cod_data_source_block           struct
_cod_original_cell_volume        6622(4)
_cod_database_code               4331549