Para-Hydrogen Induced Polarization without Incorporation of Para-Hydrogen into the Analyte
Kevin D. Atkinson; Michael J. Cowley; Simon B. Duckett; Paul I. P. Elliott; Gary G. R. Green; Joaquín López-Serrano; Iman G. Khazal; Adrian C. Whitwood; Inorganic Chemistry 48 (2009) 663–670; doi:10.1021/ic8020029

data_4301258
_publ_contact_author_address
;Department of Chemistry,
University of York,
Heslington,
York, YO10 5DD,
UK
;
_publ_contact_author_email       sbd3@york.ac.uk
_publ_contact_author_name        'Prof Simon B Duckett'
_publ_section_title
;
Para-Hydrogen Induced Polarization without Incorporation of Para-Hydrogen
into the Analyte
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              663
_journal_page_last               670
_journal_paper_doi               10.1021/ic8020029
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C46 H42 Ir N2 P2, C6 H6, B F4'
_chemical_formula_sum            'C52 H48 B F4 Ir N2 P2'
_chemical_formula_weight         1041.87
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.3040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.1286(10)
_cell_length_b                   12.2780(6)
_cell_length_c                   18.2227(9)
_cell_measurement_reflns_used    6772
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.45
_cell_volume                     4503.5(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, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45888
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    3.091
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03;(Sheldrick)'
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.500
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         11195
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                9514
_reflns_number_total             11196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8020029_si_001.cif
_cod_data_source_block           sbd0603a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4301258