Synthesis and Solid-State Behavior of Host‒Guest Carbonyl Rh(I) Polymers Assembled through Bidentate Phosphine Ligands
Janjic, Nikolina; Peli, Giulia; Garlaschelli, Luigi; Sironi, Angelo; Macchi, Piero; Crystal Growth & Design 8 (2008) 854–; doi:10.1021/cg070426q

data_4503111
_publ_section_title
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 Synthesis and Solid-State Behavior of Host--Guest Carbonyl Rh(I) Polymers
 Assembled through Bidentate Phosphine Ligands
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              854
_journal_paper_doi               10.1021/cg070426q
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C32 H34 Cl3 O P2 Rh'
_chemical_formula_weight         705.79
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-04-12T10:14:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.942(5)
_cell_angle_beta                 92.910(5)
_cell_angle_gamma                113.401(5)
_cell_formula_units_Z            2
_cell_length_a                   9.684(5)
_cell_length_b                   10.637(5)
_cell_length_c                   17.549(5)
_cell_measurement_temperature    240(2)
_cell_volume                     1645.7(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1607
_diffrn_reflns_av_unetI/netI     0.2906
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15454
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.8614
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
        Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
        for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
        p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
        A31,146-148) is used with some modification.
;
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_refine_diff_density_max         2.124
_refine_diff_density_min         -2.626
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6483
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.2484
_refine_ls_R_factor_gt           0.108
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1801P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.263
_refine_ls_wR_factor_ref         0.3459
_reflns_number_gt                2652
_reflns_number_total             6483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070426q-file003.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constr.' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               4503111