Reactions of alkyne- and butadiyne-derived fluorinated cyclophosphazenes with diiron and dimolybdenum carbonyls.
Kumar, Dheeraj; Singh, Nem; Elias, Anil J.; Malik, Pauline; Allen, Christopher W.; Inorganic chemistry 53 (2014) 10674–10684; doi:10.1021/ic501821v

data_4341513
_publ_section_title
;
 Reactions of alkyne- and butadiyne-derived fluorinated cyclophosphazenes
 with diiron and dimolybdenum carbonyls.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10674
_journal_page_last               10684
_journal_paper_doi               10.1021/ic501821v
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C24 H15 F5 Mo2 N3 O4 P3'
_chemical_formula_sum            'C24 H15 F5 Mo2 N3 O4 P3'
_chemical_formula_weight         789.18
_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                69.946(2)
_cell_angle_beta                 84.218(2)
_cell_angle_gamma                84.831(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3549(11)
_cell_length_b                   11.0813(14)
_cell_length_c                   15.788(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1363.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6862
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0938P)^2^+0.5490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                3891
_reflns_number_total             4332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501821v_si_002.cif
_cod_data_source_block           8
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4341513