Trichloro[tris(2-pyridyl)methanol]rhodium(III)‒Methanol (1/1)
Ertan, A.; Adolfsson, H.; Moberg, C.; Acta Crystallographica Section C 51 (1995) 1761–1765; doi:10.1107/S0108270195002939

data_2003856
_publ_section_title
;
 Trichloro[tris(2-pyridyl)methanol]rhodium(III)--Methanol (1/1)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1761
_journal_page_last               1765
_journal_paper_doi               10.1107/S0108270195002939
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Adolfsson et al.'
_chemical_formula_moiety         'C16 H13 Cl3 N3 O Rh1 , C H4 O'
_chemical_formula_structural     '[Rh(C16H13N3OCl3)].CH3OH'
_chemical_formula_sum            'C17 H17 Cl3 N3 O2 Rh'
_chemical_formula_weight         504.605
_chemical_name_systematic
;
 trichloro[tris(2-pyridyl)methanol]rhodium(III).MeOH
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.43(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3218(5)
_cell_length_b                   15.1916(12)
_cell_length_c                   14.9796(9)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      10.5
_cell_volume                     1849.4(2)
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'DIRDIF (Beurskens et al., 1992)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Siemens STOE AED2'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8814
_diffrn_reflns_theta_max         34.995
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   'numerical integration (Norrestam, 1989)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.8123(2)
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         .240
_refine_diff_density_min         -.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   'not given by SHELX76'
_refine_ls_hydrogen_treatment    'H atoms refined using riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.
_refine_ls_R_factor_obs          0.0301
_refine_ls_shift/esd_max         0.016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[s^2^(F) + 0.0002F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.
_refine_ls_wR_factor_obs         0.0334
_reflns_number_observed          3514
_reflns_number_total             8105
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1264.cif
_cod_data_source_block           rhcomp
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[s^2^(F) +
0.0002F^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) + 0.0002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1849.39(23)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C17 H17 Cl3 N3 O2 Rh1'
_cod_database_code               2003856