Chirality Control in Planar Chiral Cobalt Oxazoline Palladacycles
Cassar, Doyle J.; Roghzai, Hemin; Villemin, Didier; Horton, Peter N.; Coles, Simon J.; Richards, Christopher J.; Organometallics 34 (2015) 2953–; doi:10.1021/acs.organomet.5b00282

data_4085915
_publ_section_title
;
 Chirality Control in Planar Chiral Cobalt Oxazoline Palladacycles
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2953
_journal_paper_doi               10.1021/acs.organomet.5b00282
_journal_volume                  34
_journal_year                    2015
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C84 H76 Co2 N2 O6 Pd2, 0.5(H2 O)'
_chemical_formula_sum            'C84 H77 Co2 N2 O6.5 Pd2'
_chemical_formula_weight         1549.13
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                71.68(5)
_cell_angle_beta                 88.83(4)
_cell_angle_gamma                76.54(4)
_cell_formula_units_Z            1
_cell_length_a                   10.333(9)
_cell_length_b                   11.314(6)
_cell_length_c                   16.307(13)
_cell_measurement_reflns_used    1228
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      2.4
_cell_volume                     1757(2)
_computing_cell_refinement
;
Rigaku CrystalClear-SM Expert 3.1 b13a
;
_computing_data_collection
;
Rigaku CrystalClear-SM Expert 3.1 b13a
;
_computing_data_reduction
;
Rigaku CrystalClear-SM Expert 3.1 b13a
;
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXD-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle \k goniometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19659
_diffrn_reflns_point_group_measured_fraction_full 0.783
_diffrn_reflns_point_group_measured_fraction_max 0.749
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.356
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 3.1 b13a (Rigaku, 2012)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       Blade
_exptl_crystal_F_000             793
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 3889 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.018(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         12074
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0221
_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^)+(0.0341P)^2^+0.0817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0533
_reflns_Friedel_coverage         0.510
_reflns_Friedel_fraction_full    0.570
_reflns_Friedel_fraction_max     0.506
_reflns_number_gt                11876
_reflns_number_total             12074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00282_si_001.cif
_cod_data_source_block           S,Sp-16a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 

 Adding full bibliography for 4085915.cif.
;
_cod_original_formula_sum        'C84 H77 Co2 N2 O6.50 Pd2'
_cod_database_code               4085915
_shelx_estimated_absorpt_t_min   0.814
_shelx_estimated_absorpt_t_max   0.970
_shelxl_version_number           2013-4
_shelx_res_checksum              76720
_shelx_hkl_checksum              12245