Calcium complexes with imino-phosphinanilido chalcogenide ligands for heterofunctionalisation catalysis
Anga, Srinivas; Carpentier, Jean-François; Panda, Tarun K.; Roisnel, Thierry; Sarazin, Yann; RSC Advances 6 (2016) 57835–; doi:10.1039/C6RA13117D

data_7236242
_publ_section_title
;
 Calcium complexes with imino-phosphinanilido chalcogenide ligands for
 heterofunctionalisation catalysis
;
_journal_issue                   63
_journal_name_full               'RSC Advances'
_journal_page_first              57835
_journal_paper_doi               10.1039/C6RA13117D
_journal_volume                  6
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C41 H58 Ca N3 O P Se Si2'
_chemical_formula_sum            'C41 H58 Ca N3 O P Se Si2'
_chemical_formula_weight         815.09
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-03-12T15:31:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-05-16 deposited with the CCDC.
2016-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                65.515(14)
_cell_angle_beta                 85.943(12)
_cell_angle_gamma                73.318(14)
_cell_formula_units_Z            2
_cell_length_a                   10.204(4)
_cell_length_b                   16.193(7)
_cell_length_c                   17.708(7)
_cell_measurement_reflns_used    2479
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.77
_cell_measurement_theta_min      2.34
_cell_measurement_wavelength     0.71073
_cell_volume                     2546.8(18)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10155
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         3.377
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         10155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0879
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1791P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2587
_refine_ls_wR_factor_ref         0.2821
_reflns_number_gt                6896
_reflns_number_total             10155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra13117d2.cif
_cod_data_source_block           3
_cod_database_code               7236242