Coordination versatility of p-hydroquinone-functionalized dibenzobarrelene-based PC(sp(3))P pincer ligands.
De-Botton, Sophie; Romm, Ronit; Bensoussan, Guillaume; Hitrik, Maria; Musa, Sanaa; Gelman, Dmitri; Dalton transactions (Cambridge, England : 2003) 45 (2016) 16040–16046; doi:10.1039/c6dt02201d

data_7040466
_publ_section_title
;
 Coordination versatility of p-hydroquinone-functionalized
 dibenzobarrelene-based PC(sp(3))P pincer ligands.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16040
_journal_page_last               16046
_journal_paper_doi               10.1039/c6dt02201d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C49 H36 N O2 P2 Pt, 3(C5 H5 N), Cl'
_chemical_formula_sum            'C64 H51 Cl N4 O2 P2 Pt'
_chemical_formula_weight         1200.57
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-08-21 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.48(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.892(6)
_cell_length_b                   15.613(8)
_cell_length_c                   26.90(1)
_cell_measurement_reflns_used    1034
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      25.589
_cell_measurement_theta_min      2.386
_cell_volume                     5306(4)
_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      295(1)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.3765
_diffrn_reflns_av_unetI/netI     0.3204
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            55705
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    2.805
_exptl_absorpt_correction_T_max  0.8497
_exptl_absorpt_correction_T_min  0.6470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2.05'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.837
_refine_diff_density_min         -2.436
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         11508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.2712
_refine_ls_R_factor_gt           0.1224
_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^)+(0.0662P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2040
_refine_ls_wR_factor_ref         0.2509
_reflns_number_gt                4814
_reflns_number_total             11508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02201d3.cif
_cod_data_source_block           11X_CCDC-1411553
_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040462--7040467.cif.
;
_cod_original_cell_volume        5306(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7040466
_vrf
;
structure **11X_CCDC-411553** is derived from very weak data, 
I/sigma is below 3 at 20 degrees in 2Theta and can therefore 
serve only as a connectivity study.
;