[2,6-Bis(<i>N</i>-<i>tert</i>-butyliminomethyl)pyridine-κ^3^<i>N</i>](phenolato-κ<i>O</i>)rhodium(I)
Kooijman, Huub; Kaagman, Jan Willem; Mach, Karel; Spek, Anthony L.; Schreurs, Antoine M.M.; Haarman, Hendrikus F.; Vrieze, Kees; Elsevier, Cornelis J.; Acta Crystallographica Section C 55 (1999) 1052–1054; doi:10.1107/S0108270199003868

data_2008658
_publ_section_title
'[2,6-Bis(<i>N</i>-<i>tert</i>-butyliminomethyl)pyridine-\k^3^<i>N</i>](phenolato-\k<i>O</i>)rhodium(I)'
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1052
_journal_page_last               1054
_journal_paper_doi               10.1107/S0108270199003868
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Rh (C6 H5 O1) (C15 H23 N3)]'
_chemical_formula_moiety         'C21 H28 N3 O Rh'
_chemical_formula_sum            'C21 H28 N3 O Rh'
_chemical_formula_weight         441.38
_chemical_name_systematic
;
{\m-2,6-Bis(N-tert-butyliminomethylene)pyridine}rhodium(I) phenoxide
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.412(3)
_cell_length_b                   20.412(3)
_cell_length_c                   10.482(2)
_cell_measurement_reflns_used    150
_cell_measurement_temperature    120
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     4367.3(12)
_computing_cell_refinement       'DirAx (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EVAL14 (Duisenberg, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'Area-detector \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19786
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.80
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.454
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.454
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_gt           0.057
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.0076P)^2^+21.4166P] where P = (F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.123
_reflns_number_gt                3685
_reflns_number_total             3848
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1325.cif
_cod_data_source_block           s1654
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 'Tetragonal' changed to 'tetragonal'
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 
;
_cod_original_cell_volume        4367.1(12)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               2008658