Arrangement of Rh^3+^ ions in <i>fac</i>-triamminetrichloridorhodium from powder data and in <i>fac</i>-triamminetrinitratorhodium crystals twinned by merohedry
Vasiliev, Alexander D.; Molokeev, Maxim S.; Baidina, Iraida A.; Belyaev, Anatoly V.; Vorob'eva, Sofiya N.; Acta Crystallographica Section C 69 (2013) 1462–1466; doi:10.1107/S010827011303076X

data_2019308
_publ_section_title
;
 Arrangement of Rh^3+^ ions in <i>fac</i>-triamminetrichloridorhodium from
 powder data and in <i>fac</i>-triamminetrinitratorhodium crystals twinned
 by merohedry
;
_journal_coeditor_code           LG3133
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1462
_journal_page_last               1466
_journal_paper_doi               10.1107/S010827011303076X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Rh (N O3)3 (N H3)3]'
_chemical_formula_moiety         'H9 N6 O9 Rh'
_chemical_formula_sum            'H9 N6 O9 Rh'
_chemical_formula_weight         340.04
_chemical_name_systematic
;
<i>fac</i>-Triamminetrinitratorhodium(III)
;
_space_group_IT_number           143
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   7.4960(10)
_cell_length_b                   7.4960(10)
_cell_length_c                   5.2560(8)
_cell_measurement_reflns_used    3627
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.93
_cell_measurement_theta_min      3.14
_cell_volume                     255.77(6)
_computing_cell_refinement       'APEX2 (Bruker, 2008<i>a</i>)'
_computing_data_collection       'APEX2 (Bruker, 2008<i>a</i>)'
_computing_data_reduction        'SAINT (Bruker, 2008<i>a</i>)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3780
_diffrn_reflns_theta_full        33.02
_diffrn_reflns_theta_max         33.02
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    1.72
_exptl_absorpt_correction_T_max  0.7822
_exptl_absorpt_correction_T_min  0.5458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             168
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.320
_refine_ls_abs_structure_details 'Flack (1983), 230 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(9)
_refine_ls_extinction_coef       0.035(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                879
_reflns_number_total             879
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lg3133.cif
_cod_data_source_block           II
_cod_original_cell_volume        255.77(7)
_cod_database_code               2019308