<i>fac</i>,<i>trans</i>-[(2,2'-Bipyridine-<i>N</i>,<i>N</i>')tricarbonylrhenium(I)]-μ-(4,4'-bipyridine)-<i>N</i>:<i>N</i>'-{chlorobis[1,2-phenylenebis(dimethylarsine)]ruthenium(II)} bis(hexafluorophosphate) diacetone solvate
Coe, Benjamin J.; McDonald, Christopher I.; Coles, Simon J.; Hursthouse, Michael B.; Acta Crystallographica Section C 56 (2000) 963–965; doi:10.1107/S0108270100008076

data_2011213
_publ_section_title
;<i>fac</i>,<i>trans</i>-[(2,2'-Bipyridine-<i>N</i>,<i>N</i>')tricarbonylrhenium(I)]-\m-(4,4'-bipyridine)-<i>N</i>:<i>N</i>'-{chlorobis[1,2-phenylenebis(dimethylarsine)]ruthenium(II)}
 bis(hexafluorophosphate) diacetone solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              963
_journal_page_last               965
_journal_paper_doi               10.1107/S0108270100008076
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[ReRuCl (C10 H16 As2 )2 (C10 H8 N2 )2 (CO)3 ](PF6 )2 , 2C3 H6 O'
_chemical_formula_moiety
'C43 H48 As4 Cl N4 O3 Re Ru 2+ , 2PF6 - , 2C3 H6 O'
_chemical_formula_sum            'C49 H60 As4 Cl F12 N4 O5 P2 Re Ru'
_chemical_formula_weight         1697.35
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.736(5)
_cell_length_b                   30.654(6)
_cell_length_c                   8.799(2)
_cell_measurement_reflns_used    15874
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.12
_cell_volume                     6132(2)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and  COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full .97
_diffrn_measured_fraction_theta_max .97
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .109
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            15874
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    4.538
_exptl_absorpt_correction_T_max  .915
_exptl_absorpt_correction_T_min  .235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .02
_refine_diff_density_max         1.55
_refine_diff_density_min         -1.16
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .066(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         7883
_refine_ls_number_restraints     308
_refine_ls_restrained_S_all      .976
_refine_ls_R_factor_gt           .0514
_refine_ls_shift/su_max          .006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0546P)^2^], P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1147
_reflns_number_gt                6157
_reflns_number_total             7883
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1004.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               2011213
_cod_database_fobs_code          2011213