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_4503110
_publ_section_title
;
 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            'C33 H36 Cl5 O P2 Rh'
_chemical_formula_weight         790.72
_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             2007-04-12T09:13:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                98.241(3)
_cell_angle_beta                 112.615(3)
_cell_angle_gamma                113.644(3)
_cell_formula_units_Z            1
_cell_length_a                   9.715(3)
_cell_length_b                   10.638(3)
_cell_length_c                   10.931(3)
_cell_measurement_temperature    230(2)
_cell_volume                     894.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      230(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0569
_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       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10846
_diffrn_reflns_theta_full        29.32
_diffrn_reflns_theta_max         29.32
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.966
_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    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             402
_refine_diff_density_max         1.733
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4539
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1022P)^2^+0.8488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                3587
_reflns_number_total             4539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070426q-file003.cif
_cod_data_source_block           2a
_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_original_cell_volume        894.2(5)
_cod_database_code               4503110