Chloro(1,5-cyclooctadiene)(triphenylphosphine)rhodium(I)
Horn, Qingyi L.; Jones, Daniel S.; Evans, Robin N.; Ogle, Craig A.; Masterman, T. Craig; Acta Crystallographica Section E 58 (2002) m51–m52; doi:10.1107/S1600536802000077

data_2200979
_publ_section_title
;
 Chloro(1,5-cyclooctadiene)(triphenylphosphine)rhodium(I)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m51
_journal_page_last               m52
_journal_paper_doi               10.1107/S1600536802000077
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Rh Cl (C8 H12) (C18 H15 P1)]'
_chemical_formula_moiety         'C26 H27 Cl P Rh'
_chemical_formula_sum            'C26 H27 Cl P Rh'
_chemical_formula_weight         508.84
_chemical_name_systematic
;
Cloro(1,5-Cyclooctadiene)Triphenylphosphiterhodium(I)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.246(3)
_cell_length_b                   8.145(2)
_cell_length_c                   16.992(4)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    296
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      10.0
_cell_volume                     2248.4(9)
_computing_cell_refinement       'MolEN (Enraf-Nonius, 1990)'
_computing_data_collection       'KRISEL control software [Any reference?]'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Word Pad, IUCR CIF Template'
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Picker four-circle'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  grahpite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3170
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .96
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.50
_exptl_crystal_density_method    none
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1040.0
_exptl_crystal_size_max          .29
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .28
_refine_diff_density_max         .46
_refine_diff_density_min         -.12
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.18
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.18
_refine_ls_R_factor_gt           .036
_refine_ls_shift/su_max          .28
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F^2^/[\s^2^(F^2^) + (0.03F^2^)^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .046
_reflns_number_gt                2839
_reflns_number_total             3170
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6068.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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        2248.0(10)
_cod_database_code               2200979