[Rh(C~7~H~8~)(PPh~3~)Cl]: an experimental charge-density study
Sparkes, Hazel A.; Brayshaw, Simon K.; Weller, Andrew S.; Howard, Judith A. K.; Acta Crystallographica Section B 64 (2008) 550–557; doi:10.1107/S0108768108026384

data_2104206
_publ_section_title
;
 [Rh(C~7~H~8~)(PPh~3~)Cl]: an experimental charge-density study
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              550
_journal_page_last               557
_journal_paper_doi               10.1107/S0108768108026384
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C25 H23 Cl P Rh'
_chemical_formula_sum            'C25 H23 Cl P Rh'
_chemical_formula_weight         492.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_cell_angle_alpha                99.2130(10)
_cell_angle_beta                 103.1310(10)
_cell_angle_gamma                115.0800(10)
_cell_formula_units_Z            2
_cell_length_a                   10.24300(10)
_cell_length_b                   10.40420(10)
_cell_length_c                   11.40780(10)
_cell_measurement_temperature    100(2)
_cell_volume                     1026.01(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       CCD
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            370693
_diffrn_reflns_theta_full        50.15
_diffrn_reflns_theta_max         50.15
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.049
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.352
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         19920
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.015
_refine_ls_R_factor_gt           0.012
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.012
_reflns_number_gt                19920
_reflns_number_total             21647
_reflns_threshold_expression     'I >3 \s(I)'
_cod_data_source_file            bs5064.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Marking atom 'DUM0' as a dummy atom.

 Antanas Vaitkus,
 2017-02-20

 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-09
;
_cod_original_cell_volume        1026.010(17)
_cod_database_code               2104206
_cod_database_fobs_code          2104206