Di-μ-chloro-bis[(<i>cis</i>,<i>cis</i>-η^4^-1,5-cyclooctadiene)rhodium(I)]: a redetermination
De Ridder, Dirk J.A.; Imhoff, Pieter; Acta Crystallographica Section C 50 (1994) 1569–1572; doi:10.1107/S0108270194001459

data_2010123
_publ_contact_author
;
     Dr. Dirk J.A. De Ridder
     University of Bern
     Laboratory for chemical and mineralogical Crystallography
     Freiestrasse 3
     CH-3012 Bern
     Switzerland
;
_publ_section_title
;Di-\m-chloro-bis[(<i>cis</i>,<i>cis</i>-\h^4^-1,5-cyclooctadiene)rhodium(I)]:
 a redetermination
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1569
_journal_page_last               1572
_journal_paper_doi               10.1107/S0108270194001459
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C16 H24 Cl2 Rh2 '
_chemical_formula_sum            'C16 H24 Cl2 Rh2'
_chemical_formula_weight         493.08
_chemical_name_systematic
bis((\m^2^-Chloro)-(\n^4^-cis,cis-1,5-cyclo-octadiene)-Rhodium(I))
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 91.790(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.0560(10)
_cell_length_b                   25.475(6)
_cell_length_c                   7.3090(10)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      21.6
_cell_measurement_theta_min      19.9
_cell_volume                     1685.4(5)
_computing_cell_refinement       'CELCON, comparable to Xtal LATCON'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'xtal ADDREF (Davenport & Hall, 1990)'
_computing_molecular_graphics    'PEANUT (Hummel, Hauser & B\"urgi, 1990)'
_computing_publication_material
; Xtal BONDLA (Dreissig, Doherty, Stewart & Hall, 1990) and
 Xtal CIFIO (Hall, 1990)
;
_computing_structure_refinement  'Xtal CRYLSQ (Olthof-Hazekamp, 1990)'
_computing_structure_solution    'Heavy-atom method'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'ENRAF-NONIUS CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  'Not available'
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7601
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         34.88
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_time  83
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.24
_exptl_absorpt_correction_T_max  1.118
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   'empirical : DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_meas      1.93(2)
_exptl_crystal_density_method    'pycnometrically (Ibers & Snyder, 1962)'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.479
_refine_diff_density_min         -1.931
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       g=2(2)x10^-6^
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.239
_refine_ls_goodness_of_fit_obs   1.057
_refine_ls_hydrogen_treatment
; refxyz, restrained at 1.09 \%A to their carrier atom
   with fixed U~eq~=0.10 \%A^2^
;
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4820
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          .075
_refine_ls_R_factor_obs          .038
_refine_ls_shift/esd_max         .508
_refine_ls_shift/esd_mean        .034
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.02F^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .091
_refine_ls_wR_factor_obs         .063
_reflns_number_observed          4822
_reflns_number_total             7348
_reflns_observed_criterion       refl_observed_if_Inet_>_2.5_sigma(Inet)
_cod_data_source_file            sh1088.cif
_cod_data_source_block           R33MIP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F)+0.02F^2^]' 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^(F)+0.02F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010123