Bis(μ-2,2,6,6,10,10-hexamethyl-4,8-dioxaundecanedioato-<i>O</i>^1^,<i>O</i>^11^:<i>O</i>^1'^,<i>O</i>^11'^)bis(pyridine-<i>N</i>)dirhodium(II)(<i>Rh</i>—<i>Rh</i>)
Gallagher, John F.; Ferguson, George; McAlees, Alan J.; Acta Crystallographica Section C 53 (1997) 576–579; doi:10.1107/S010827019700142X

data_2006089
_publ_section_title
Bis(\m-2,2,6,6,10,10-hexamethyl-4,8-dioxaundecanedioato-<i>O</i>^1^,<i>O</i>^11^:<i>O</i>^1'^,<i>O</i>^11'^)bis(pyridine-<i>N</i>)dirhodium(II)(<i>Rh</i>---<i>Rh</i>)
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              576
_journal_page_last               579
_journal_paper_doi               10.1107/S010827019700142X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Rh2 (C5 H5 N)2 (C15 H26 O6)2]'
_chemical_formula_moiety         'C40 H62 N2 O12 Rh2 '
_chemical_formula_sum            'C40 H62 N2 O12 Rh2'
_chemical_formula_weight         968.74
_chemical_name_systematic
Bis(2,2,6,6,10,10-hexamethyl-4,8-dioxaundecanedioate)bis(pyridine)dirhodium(II)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                76.542(4)
_cell_angle_beta                 65.033(4)
_cell_angle_gamma                73.103(4)
_cell_formula_units_Z            1
_cell_length_a                   10.4657(6)
_cell_length_b                   10.8221(5)
_cell_length_c                   11.4160(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      19.85
_cell_measurement_theta_min      16.65
_cell_volume                     1112.49(10)
_computing_cell_refinement       'SET4 and CELDIM CAD-4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius 1992)'
_computing_data_reduction
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'NRCVAX94, PLATON (Spek, 1996a), PLUTON (Spek, 1996b)'
_computing_publication_material
'NRCVAX94, SHELXL93 and WordPerfect macro PREPCIF (Ferguson, 1996)'
_computing_structure_refinement  'NRCVAX94 and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'Patterson heavy-atom method and NRCVAX94'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6464
_diffrn_reflns_theta_max         29.9
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        'no decay, variation 1.0'
_diffrn_standards_interval_time  40
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type
'empirical via \y-scans (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            pink-red
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.401
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.028
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_hydrogen_treatment    'H atoms riding (C-H 0.93--0.97\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         6464
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.025
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_obs          .0195
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0219P)^2^+0.2432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0462
_refine_ls_wR_factor_obs         .0447
_reflns_number_observed          5634
_reflns_number_total             6464
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1452.cif
_cod_data_source_block           I
_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 2.4.1 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 'Triclinic' changed to 'triclinic'
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_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^)+(0.0219P)^2^+0.2432P] 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^)+(0.0219P)^2^+0.2432P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1112.50(10)
_cod_database_code               2006089