Technomimetic molecules: synthesis of ruthenium(II) 1,2,3,4,5-penta(p-bromophenyl)cyclopentadienyl hydrotris(indazolyl)borate, an organometallic molecular turnstile
Carella, Alexandre; Jaud, Joël; Rapenne, Gwénaël; Launay, Jean-Pierre; Chemical Communications (Cambridge, United Kingdom)  (2003) 2434–2435; doi:10.1039/b307577j

data_7104820
_publ_section_title
;
 Technomimetic molecules: synthesis of ruthenium(II)
 1,2,3,4,5-penta(p-bromophenyl)cyclopentadienyl hydrotris(indazolyl)borate,
 an organometallic molecular turnstile
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   19
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2434
_journal_page_last               2435
_journal_paper_doi               10.1039/b307577j
_journal_year                    2003
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C68 H48 B Br5 N6 Ru '
_chemical_formula_sum            'C68 H48 B Br5 N6 Ru'
_chemical_formula_weight         1460.600
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.271(2)
_cell_length_b                   21.144(7)
_cell_length_c                   40.875(5)
_cell_measurement_temperature    298
_cell_volume                     12333.(5)
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_publication_material  'maXus(Mackay et al., 1999)'
_computing_structure_refinement  'maXus(Mackay et al., 1999)'
_computing_structure_solution    'DIRDIF (Buerskens et al., 1992)'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.111
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            83381
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    3.48
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             5102
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.087
_refine_diff_density_max         10.55
_refine_diff_density_min         -8.63
_refine_diff_density_rms         1.19
_refine_ls_extinction_coef       2E4(5)
_refine_ls_extinction_expression
;
equation(22) p292 'Crystallographic Computing' (1970)
coefficient is multiplied by 10^4
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   5.290
_refine_ls_goodness_of_fit_gt    4.557
_refine_ls_goodness_of_fit_ref   4.390
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2840
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.484
_refine_ls_R_factor_gt           0.088
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     ' w = 1 / ( s^2^(Fo^2^) + 0.10000 * Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.366
_refine_ls_wR_factor_gt          0.144
_refine_ls_wR_factor_ref         0.139
_reflns_d_resolution_high        0.62
_reflns_d_resolution_low         1.84
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              53
_reflns_limit_l_min              0
_reflns_number_gt                2938
_reflns_number_total             18144
_reflns_threshold_expression     'I> 3.00 sigma(I)'
_cod_data_source_file            b307577j.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
7 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P b c a       '
_cod_original_formula_sum        'C68 H48 B Br5 N6 Ru '
_cod_database_code               7104820