<i>tert</i>-Butylbis(dimethylglyoximato-<i>N</i>,<i>N</i>')(triphenylphosphine-<i>P</i>)rhodium
Kettmann, V.; Dunaj-Jurčo, M.; Steinborn, D.; Ludwig, M.; Acta Crystallographica Section C 52 (1996) 1399–1401; doi:10.1107/S0108270195010912

data_2004999
_publ_section_title
<i>tert</i>-Butylbis(dimethylglyoximato-<i>N</i>,<i>N</i>')(triphenylphosphine-<i>P</i>)rhodium
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1399
_journal_page_last               1401
_journal_paper_doi               10.1107/S0108270195010912
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Rh (C4 H7 N2 O2)2 (C4 H9)(C18 H15 P1)]'
_chemical_formula_sum            'C30 H38 N4 O4 P Rh'
_chemical_formula_weight         652.54
_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_type_scat_source           IntTabIV
_cell_angle_alpha                76.63(5)
_cell_angle_beta                 87.31(6)
_cell_angle_gamma                72.23(5)
_cell_formula_units_Z            2
_cell_length_a                   8.696(3)
_cell_length_b                   10.421(4)
_cell_length_c                   17.113(8)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      6
_cell_volume                     1436.3(11)
_computing_cell_refinement       'Syntex P2~1~ diffractometer software'
_computing_data_collection       'Syntex P2~1~ diffractometer software'
_computing_data_reduction        'XP21 (Pavel\<c\'ik, 1987)'
_computing_structure_refinement
'NRC Crystallographic Programs for the IBM360 System (1970)'
_computing_structure_solution
'NRC Crystallographic Programs for the IBM360 System (1970)'
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7094
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 98
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.68
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      1.500(10)
_exptl_crystal_density_method    pycnometry
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.27
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5126
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0009F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          5126
_reflns_number_total             6659
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hr1052.cif
_cod_data_source_block           hr1052a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-17

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0009F^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) +
0.0009F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1436.3(8)
_cod_database_code               2004999