Transition metal complexes of the pyridylphosphine ligand o-C6H4(CH2PPy2)2.
Vaughan, Teresa F.; Spencer, John L.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 16826–16837; doi:10.1039/c6dt02041k

data_7040764
_publ_section_title
;
 Transition metal complexes of the pyridylphosphine ligand
 o-C6H4(CH2PPy2)2.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16826
_journal_page_last               16837
_journal_paper_doi               10.1039/c6dt02041k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C28 H24 Cl2 N4 P2 Pt, 1.5(C H Cl3'
_chemical_formula_sum            'C29.5 H26.5 Cl6.5 N4 P2 Pt'
_chemical_formula_weight         924,54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-08-29
_audit_creation_method
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Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_audit_update_record
;
2016-09-03 deposited with the CCDC.
2016-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.017(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5058(5)
_cell_length_b                   10.2019(5)
_cell_length_c                   22.9424(8)
_cell_measurement_reflns_used    9634
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      30.6760
_cell_measurement_theta_min      2.9780
_cell_volume                     3394.6(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   -4.00   62.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.6947   19.0000    0.0000 66

  2 omega  -23.00   55.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.6947   37.0000  -90.0000 78

  3 omega  -20.00    7.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.6947  -99.0000 -180.0000 27

  4 omega   48.00   96.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       13.7572  178.0000 -180.0000 48

  5 omega -100.00  -63.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.6947  178.0000   90.0000 37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0182446000
_diffrn_orient_matrix_UB_12      0.0501365000
_diffrn_orient_matrix_UB_13      0.0182700000
_diffrn_orient_matrix_UB_21      0.0330640000
_diffrn_orient_matrix_UB_22      -0.0447315000
_diffrn_orient_matrix_UB_23      0.0115080000
_diffrn_orient_matrix_UB_31      0.0310111000
_diffrn_orient_matrix_UB_32      0.0181069000
_diffrn_orient_matrix_UB_33      -0.0221315000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            25488
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.809
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.8
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_recrystallization_method 'Slow evaporation of chloroform'
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+3.3210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5269
_reflns_number_total             5966
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02041k2.cif
_cod_data_source_block           tvc
_cod_depositor_comments
'Adding full bibliography for 7040761--7040764.cif.'
_cod_original_cell_volume        3394.7(2)
_cod_database_code               7040764
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C28 H24 N4 P2 Cl2Pt1'
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C24(H24), C23(H23), C22(H22), C13(H13), C14(H14), C15(H15), C6(H6),
 C5(H5), C4(H4), C3(H3), C32(H32), C33(H33), C34(H34), C35(H35), C45(H45),
 C44(H44), C43(H43), C42(H42), C12(H12)
;
_shelx_res_checksum              6710
_shelx_fab_checksum              79919
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'