Structure and Dynamic Exchange in Rhodium η2-Naphthalene and Rhodium η2-Phenanthrene Complexes: Quantitative NOESY and EXSY Studies
Cronin, Leroy; Higgitt, Catherine L.; Perutz, Robin N.; Organometallics 19 (2000) 672–; doi:10.1021/om9908377

data_4077681
_publ_section_title
;
 Structure and Dynamic Exchange in Rhodium \h2-Naphthalene and Rhodium
 \h2-Phenanthrene Complexes:&#x00A0; Quantitative NOESY and EXSY Studies
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              672
_journal_paper_doi               10.1021/om9908377
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C26 H36 P2 Rh2'
_chemical_formula_weight         616.31
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 95.40(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.120(9)
_cell_length_b                   15.739(5)
_cell_length_c                   30.074(18)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.02
_cell_measurement_theta_min      13.76
_cell_volume                     5240(6)
_computing_cell_refinement       teXray
_computing_data_collection       teXray
_computing_data_reduction        teXray
_computing_molecular_graphics    teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-87 (Sheldrick, 19990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC6'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            9229
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.393
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.112
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         9137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.756
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_obs          0.0475
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+46.2642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2248
_refine_ls_wR_factor_obs         0.1232
_reflns_number_observed          7149
_reflns_number_total             9229
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om9908377.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+46.2642P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+46.2642P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5240.0(55)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4077681