Macrocyclic Rhodium(III) Hydrides and a Monomeric Rhodium(II) Complex
Andreja Bakac; Leonard M. Thomas; Inorganic Chemistry 35 (1996) 5880–5884; doi:10.1021/ic960300a

data_4323909
_publ_contact_author
;Dr. Andreja Bakac
Ames Laboratory
Iowa State University
Ames, IA 50011
;
_publ_contact_author_email       bakac@ameslab.gov
_publ_contact_author_fax         (515)294-5233
_publ_contact_author_phone       (515)294-3544
_publ_section_title
;
 Macrocyclic Rhodium(III) Hydrides and a Monomeric Rhodium(II) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5880
_journal_page_last               5884
_journal_paper_doi               10.1021/ic960300a
_journal_volume                  35
_journal_year                    1996
_chemical_formula_moiety         'C10 H25 N4 Cl, Zn Cl4, C2 H6 O S'
_chemical_formula_sum            'C22 H54 Cl6 N8 O Rh2 S Zn'
_chemical_formula_weight         962.68
_chemical_name_systematic        {trans-(Cl)([14]aneN~4~)RhH}~2~(ZnCl~4~)-dmso
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                86.49(2)
_cell_angle_beta                 83.18(2)
_cell_angle_gamma                66.64(2)
_cell_formula_units_Z            2
_cell_length_a                   10.680(3)
_cell_length_b                   13.460(3)
_cell_length_c                   14.277(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     1870.6(9)
_computing_cell_refinement       'Siemens P3/mV'
_computing_data_collection       'Siemens P3/mV'
_computing_data_reduction        'Siemens SHELXTL-Plus V4.0'
_computing_molecular_graphics    'Siemens SHELXTL-Plus V4.0'
_computing_publication_material  'Siemens SHELXTL-Plus V4.0'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4RA'
_diffrn_measurement_method       2\q-\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.1311
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5795
_diffrn_reflns_theta_max         56.88
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        10
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.510
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.396
_refine_diff_density_min         -1.636
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       0.00006(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.888
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.888
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_obs          0.0695
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1008P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1857
_refine_ls_wR_factor_obs         0.1582
_reflns_number_observed          2687
_reflns_number_total             5023
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960300a.cif
_cod_data_source_block           95str1135
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1008P)^2^+0.0000P] 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^)+(0.1008P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323909