Molecular rods based on a ruthenium(ii) macrocyclic bis(acetylide) building block
Choi, Mei-Yuk; Chan, Michael C. W.; Cheung, Kung-Kai; Che, Chi-Ming; Peng, Shie-Ming; Chemical Communications  (2000) 1259–; doi:10.1039/b002674n

data_7110962
_publ_section_title
;
 Molecular rods based on a ruthenium(ii) macrocyclic bis(acetylide)
 building block
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1259
_journal_paper_doi               10.1039/b002674n
_journal_year                    2000
_chemical_formula_sum            'C62 H70 F6 N10 O13 Re2 Ru S2'
_chemical_formula_weight         1814.87
_chemical_name_systematic
; 
? 
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                84.370(1)
_cell_angle_beta                 84.973(1)
_cell_angle_gamma                88.998(1)
_cell_formula_units_Z            1
_cell_length_a                   8.3284(2)
_cell_length_b                   10.5843(3)
_cell_length_c                   20.8961(5)
_cell_measurement_reflns_used    6914
_cell_measurement_temperature    295(2)
_cell_volume                     1825.99(8)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0965
_diffrn_reflns_av_sigmaI/netI    0.1210
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21885
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         0.98
_diffrn_standards_decay_%        20
_exptl_absorpt_coefficient_mu    3.647
_exptl_absorpt_correction_T_max  0.6477
_exptl_absorpt_correction_T_min  0.3791
_exptl_absorpt_correction_type   ' empirical used sadabs'
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.492
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.0017(4)
_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_all   1.028
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_obs          0.0649
_refine_ls_shift/esd_max         0.017
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1660
_refine_ls_wR_factor_obs         0.1329
_reflns_number_observed          4349
_reflns_number_total             7455
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b002674nsup1.cif
_cod_data_source_block           ic5556
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110962