A binuclear rhodium(I) complex with two tetraphosphine ligands at 100K
Hunt Jr, Clinton; Nelson, Brent D.; Harmon, Elisa G.; Fronczek, Frank R.; Watkins, Steven F.; Billodeaux, Damon R.; Stanley, George G.; Acta Crystallographica Section C 56 (2000) 546–548; doi:10.1107/S010827010000158X

data_2010897
_publ_section_title
;
 A binuclear rhodium(I) complex with two tetraphosphine ligands at 100K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              546
_journal_page_last               548
_journal_paper_doi               10.1107/S010827010000158X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Rh2 (C25 H40 P4)2] (B F4)2'
_chemical_formula_moiety         'C50 H80 P8 Rh2 2+ , 2B F4 1-'
_chemical_formula_sum            'C50 H80 B2 F8 P8 Rh2'
_chemical_formula_weight         1308.3
_chemical_name_systematic
;
Bis(\m-3,11-diethyl-6,8-diphenyl-3,6,8,11-tetraphosphatridecane-
\k^4^-P^3^,P^6^:P^8^,P^11^)dirhodium(I) bis(tetrafluoroborate)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.18(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.651(3)
_cell_length_b                   16.048(3)
_cell_length_c                   24.022(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      10.7
_cell_volume                     5732(2)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996; Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device
'Enraf-Nonius CAD-4 (with Oxford Cryostream cooler)'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_av_sigmaI/netI    .051
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            8531
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .86
_exptl_absorpt_correction_T_max  .821
_exptl_absorpt_correction_T_min  .640
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North, et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .23
_refine_diff_density_max         .73
_refine_diff_density_min         -1.03
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.04
_refine_ls_goodness_of_fit_obs   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8531
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.04
_refine_ls_restrained_S_obs      1.03
_refine_ls_R_factor_all          .049
_refine_ls_R_factor_obs          .038
_refine_ls_shift/esd_max         .05
_refine_ls_shift/esd_mean        .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0505P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .095
_refine_ls_wR_factor_obs         .089
_reflns_number_observed          7681
_reflns_number_total             8531
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            da1112.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' 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:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(Fo^2^)+(0.0505P)^2^] 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^)+(0.0505P)^2^]
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      'C c'
_cod_database_code               2010897
_cod_database_fobs_code          2010897