One-Dimensional Organometallic Molecular Wires via Assembly of Rh(CO)2Cl(amine): Chemical Control of Interchain Distances and Optical Properties
Kwonho Jang; Il Gu Jung; Hye Jin Nam; Duk-Young Jung; Seung Uk Son; Journal of the American Chemical Society 131 (2009) 12046–12047; doi:10.1021/ja904247e

data_4104941
_publ_section_title
;
 One-Dimensional Organometallic Molecular Wires via Assembly of
 Rh(CO)2Cl(amine): Chemical Control of Interchain Distances and Optical
 Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12046
_journal_page_last               12047
_journal_paper_doi               10.1021/ja904247e
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C3 H5 Cl N O2 Rh'
_chemical_formula_weight         225.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.837(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.7979(5)
_cell_length_b                   8.0996(7)
_cell_length_c                   26.069(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1425.2(2)
_computing_cell_refinement       SUPERGUI
_computing_data_collection       SUPERGUI
_computing_data_reduction        DENZO-SCALEPACK
_computing_molecular_graphics    ViewerLite
_computing_publication_material  ViewerLite
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            4777
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    2.689
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_description       rod
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.313
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.0002(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         3059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+16.7899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1824
_reflns_number_gt                1927
_reflns_number_total             3059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja904247e_si_002.cif
_cod_data_source_block           sqrh
_cod_database_code               4104941