Self-Assembly of Octarhenium-Based Neutral Luminescent Rectangular Prisms
Bala. Manimaran; P. Thanasekaran; T. Rajendran; Rong-Tang Liao; Yen-Hsiang Liu; Gene-Hsiang Lee; Shie-Ming Peng; S. Rajagopal; Kuang-Lieh Lu; Inorganic Chemistry 42 (2003) 4795–4797; doi:10.1021/ic034172j

data_4313945
_publ_section_title
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 Self-Assembly of Octarhenium-Based Neutral Luminescent Rectangular Prisms
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4795
_journal_page_last               4797
_journal_paper_doi               10.1021/ic034172j
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C162 H108 N8 O32 Re8'
_chemical_formula_weight         4168.16
_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                89.979(1)
_cell_angle_beta                 68.328(1)
_cell_angle_gamma                64.207(1)
_cell_formula_units_Z            1
_cell_length_a                   14.4754(6)
_cell_length_b                   15.8560(7)
_cell_length_c                   19.0493(8)
_cell_measurement_reflns_used    4310
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.17
_cell_volume                     3590.6(3)
_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      150(1)
_diffrn_measurement_device       'Siemens SMART 1K 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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41846
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.794
_exptl_absorpt_correction_T_max  0.4908
_exptl_absorpt_correction_T_min  0.3576
_exptl_absorpt_correction_type   ' empirical used sadabs'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.789
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.066
_refine_ls_goodness_of_fit_obs   1.154
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         14673
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.155
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_obs          0.0444
_refine_ls_shift/esd_max         0.009
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1230
_refine_ls_wR_factor_obs         0.0994
_reflns_number_observed          8525
_reflns_number_total             14673
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic034172jsi20030217_013433.cif
_cod_data_source_block           ic7606
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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^)+(0.0528P)^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^)+(0.0528P)^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_database_code               4313945