#------------------------------------------------------------------------------
#$Date: 2022-06-29 01:55:54 +0300 (Wed, 29 Jun 2022) $
#$Revision: 276373 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/06/7710637.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7710637
loop_
_publ_author_name
'Scattolin, Thomas'
'Visentin, Fabiano'
'Bortolamiol, Enrica'
'Caligiuri, Isabella'
'Rizzolio, Flavio'
'Cavallo, Luigi'
'Zhang, Ziyun'
'Demitri, Nicola'
'Fama, Francesco'
_publ_section_title
;
 Cationic Palladium(II)-Indenyl complexes bearing phosphines as ancillary
 ligands: synthesis, study of indenyl amination and anticancer activity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01821G
_journal_year                    2022
_chemical_formula_moiety         'C36 H33 P2 Pd, C F3 O3 S, 0.333(C H Cl3)'
_chemical_formula_sum            'C37.33 H33.33 Cl F3 O3 P2 Pd S'
_chemical_formula_weight         822.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-19 deposited with the CCDC.	2022-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   19.642(4)
_cell_length_b                   45.952(9)
_cell_length_c                   11.984(2)
_cell_measurement_reflns_used    77528
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.999
_cell_measurement_theta_min      1.532
_cell_volume                     10817(4)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD2 Data Collection SW'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.620
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       73
_diffrn_reflns_limit_k_min       -74
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            554682
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        21.839
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         1.532
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       'Thick rods'
_exptl_crystal_F_000             5008
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.932
_refine_diff_density_min         -1.941
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.00233(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         23858
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0925P)²+2.4482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1463
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20869
_reflns_number_total             23858
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01821g2.cif
_cod_data_source_block           EB31
_cod_database_code               7710637
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.948
_shelx_estimated_absorpt_t_max   0.989
