Coupling dirhodium units through terpyridine bridges: synthesis and structure of a novel molecular rectangle
Bera, Jitendra K.; Campos-Fernández, Cristian Saul; Rodolphe, Clérac; Dunbar, Kim R.; Chemical Communications  (2002) 2536–2537; doi:10.1039/b208164b

data_7114260
_publ_section_title
;
 Coupling dirhodium units through terpyridine bridges: synthesis and
 structure of a novel molecular rectangle
;
_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_page_first              2536
_journal_page_last               2537
_journal_paper_doi               10.1039/b208164b
_journal_year                    2002
_chemical_formula_sum            'C58 H59 F24 N12 O10 P4 Rh4'
_chemical_formula_weight         2075.64
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 110.158(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   15.604(5)
_cell_length_b                   23.279(5)
_cell_length_c                   21.081(5)
_cell_measurement_temperature    110(2)
_cell_volume                     7189(3)
_computing_cell_refinement       'SAINT v4.05 (Siemens, 1996)'
_computing_data_collection       'SMART v4.05 (Siemens, 1996)'
_computing_data_reduction        'XPREP SHELXTL v5 (Siemens, 1994)'
_computing_publication_material  'Ciftab (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '5.7 pixels mm-1'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Siemens SMART 1K CCD Area Detector Diffractometer'
_diffrn_measurement_method       'Omega Scans'
_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  0.0788
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32054
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0.0002
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8731
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4036
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.967
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         6107
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0853P)^2^+105.6410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.1906
_reflns_number_gt                4569
_reflns_number_total             6107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208164b.txt
_cod_data_source_block           cc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7114260