Flexible dinucleating N,N,N-tridentate ligands based on a xanthene scaffold
Tanya Tan; Carolina Gimbert-Surinach; Mohan Bhadbhade; Stephen B. Colbran; Inorganica Chimica Acta 399 (2013) 55–61; doi:

data_1516849
_publ_section_title
;
 Flexible dinucleating N,N,N-tridentate ligands based on a xanthene
 scaffold
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              55
_journal_page_last               61
_journal_volume                  399
_journal_year                    2013
_chemical_formula_moiety
'(C67 H60 Cl N6 O3 Pd), (F6 P), 0.25 (C Cl2),0.5(C2N), 0.5(C4 O), C3.75'
_chemical_formula_sum            'C74 H60 Cl1.5 F6 N6.5 O3.5 P Pd'
_chemical_formula_weight         1400.83
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 105.904(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.035(6)
_cell_length_b                   13.514(4)
_cell_length_c                   25.839(7)
_cell_measurement_reflns_used    5070
_cell_measurement_temperature    155(2)
_cell_measurement_theta_max      29.052
_cell_measurement_theta_min      2.675
_cell_volume                     7064(4)
_computing_cell_refinement       '<i>APEX2 </i>(Bruker, 2007)'
_computing_data_collection       '<i>APEX2 </i>(Bruker, 2007)'
_computing_data_reduction        '<i>APEX2 </i>(Bruker, 2007)'
_computing_molecular_graphics    '<i>SHELXTL-Plus</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL-97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS-97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      155(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker kappa APEXII CCD Diffractometer'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_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  0.1265
_diffrn_reflns_av_sigmaI/netI    0.1389
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49865
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  0.9814
_exptl_absorpt_correction_T_min  0.8644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         12345
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1714
_refine_ls_R_factor_gt           0.0789
_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^)+(0.1355P)^2^+9.7730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2214
_refine_ls_wR_factor_ref         0.2750
_reflns_number_gt                6121
_reflns_number_total             12345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-399-55-61-2.cif
_cod_data_source_block           tanya1_fulldata
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        7064(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C74 H60 Cl1.50 F6 N6.50 O3.50 P Pd'
_cod_database_code               1516849