First rhenium complexes based on cyclotriphosphazene scaffolds with exocyclic pyrazolyl substituentsElectronic supplementary information (ESI) available: experimental details. See http://www.rsc.org/suppdata/cc/b2/b203254f/
Harmjanz, Michael; Scott, Brian L.; Burns, Carol J.; Chemical Communications  (2002) 1386–; doi:10.1039/b203254f

data_7113994
_publ_section_title
;
 First rhenium complexes based on cyclotriphosphazene scaffolds with
 exocyclic pyrazolyl substituentsElectronic supplementary information
 (ESI) available: experimental details. See
 http://www.rsc.org/suppdata/cc/b2/b203254f/
;
_journal_issue                   13
_journal_name_full               'Chemical Communications'
_journal_page_first              1386
_journal_paper_doi               10.1039/b203254f
_journal_year                    2002
_chemical_formula_sum            'C43 H52 Cl3 N15 O10 P3 Re3'
_chemical_formula_weight         1696.86
_chemical_name_common            'Compound 1a'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.356(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.987(3)
_cell_length_b                   24.360(6)
_cell_length_c                   21.664(5)
_cell_measurement_temperature    203(2)
_cell_volume                     5685(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device_type  'Bruker P4/CCD'
_diffrn_measurement_method       '\f scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1122
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9845
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        '< 2'
_exptl_absorpt_coefficient_mu    6.664
_exptl_absorpt_correction_T_max  0.6906
_exptl_absorpt_correction_T_min  0.4153
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'DIFABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.976
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         9845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0732
_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^)+(0.0735P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                6469
_reflns_number_total             9845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b203254f.txt
_cod_data_source_block           1a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7113994