Phenylphosphinacalix[3]trifuran: synthesis, coordination and application in the Suzuki-Miyaura cross-coupling reaction in water
Sun, Yue; Yan, Meng-Qi; Liu, Yan; Lian, Ze-Yu; Meng, Tong; chen, Jian; Liu, Shenghua; Yu, Guang-Ao; RSC Adv.  (2015) –; doi:10.1039/C5RA11778J

data_7221775
_publ_section_title
;
 Phenylphosphinacalix[3]trifuran: synthesis, coordination and application
 in the Suzuki-Miyaura cross-coupling reaction in water
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA11778J
_journal_year                    2015
_chemical_formula_sum            'C62 H44 Cl10 O6 P6 Pd2'
_chemical_formula_weight         1638.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-12-03 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.581(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.319(2)
_cell_length_b                   19.982(4)
_cell_length_c                   18.209(4)
_cell_measurement_reflns_used    7059
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      2.24
_cell_volume                     3387.3(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20365
_diffrn_reflns_theta_full        23.71
_diffrn_reflns_theta_max         23.71
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.8966
_exptl_absorpt_correction_T_min  0.8778
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.594
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5188
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.1030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+115.4151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2645
_refine_ls_wR_factor_ref         0.2747
_reflns_number_gt                4388
_reflns_number_total             5188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra11778j2.cif
_cod_data_source_block           mo_120715h_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        3387.4(13)
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7221775