<i>fac</i>-Trichloridotrispyrazolerhodium(III)
Ruth Bieda; Manuela C. Winter; William S. Sheldrick; Acta Crystallographica Section E 63 (2007) m2473–m2473; doi:10.1107/S1600536807042444

data_2215395
_publ_section_title
;
 <i>fac</i>-Trichloridotrispyrazolerhodium(III)
;
_journal_coeditor_code           BV2069
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2473
_journal_page_last               m2473
_journal_paper_doi               10.1107/S1600536807042444
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Rh Cl3 (C3 H4 N2)3]'
_chemical_formula_moiety         'C9 H12 Cl3 N6 Rh'
_chemical_formula_sum            'C9 H12 Cl3 N6 Rh'
_chemical_formula_weight         413.51
_chemical_name_systematic
;
<i>fac</i>-Trichloridotrispyrazolerhodium(III)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.624(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2041(3)
_cell_length_b                   11.9243(4)
_cell_length_c                   14.5839(5)
_cell_measurement_reflns_used    14706
_cell_measurement_temperature    108(2)
_cell_measurement_theta_max      27.499
_cell_measurement_theta_min      2.5210
_cell_volume                     1402.26(9)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      108(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Sapphire2 CCD'
_diffrn_measurement_method       '1109 images at 1.0 deg in \w and 20 s'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25826
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    1.784
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.778
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0483P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                2701
_reflns_number_total             3236
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2069.cif
_cod_data_source_block           I
_cod_original_cell_volume        1402.26(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215395
_cod_database_fobs_code          2215395