π Effects Involving Rh−PZ3Compounds. The Quantitative Analysis of Ligand Effects (QALE)
Wilson, Matthew R.; Prock, Alfred; Giering, Warren P.; Fernandez, Anthony L.; Haar, Christopher M.; Nolan, Steven P.; Foxman, Bruce M.; Organometallics 21 (2002) 2758–; doi:10.1021/om011035q

data_4076752
_publ_section_title
;
 \p Effects Involving Rh&#x2212;PZ3Compounds. The Quantitative Analysis of
 Ligand Effects (QALE)
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              2758
_journal_paper_doi               10.1021/om011035q
_journal_volume                  21
_journal_year                    2002
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C9.50 H21 Rh0.50 Cl0.50 P1 O0.50 '
_chemical_formula_sum            'C9.5 H21 Cl0.5 O0.5 P Rh0.5'
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_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Heavy_atom
_audit_creation_date             99-03-01
_audit_creation_method           CRYSTALS_ver_07-07-97
_cell_angle_alpha                90.
_cell_angle_beta                 93.402(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4.00
_cell_length_a                   8.1769(4)
_cell_length_b                   8.9312(3)
_cell_length_c                   16.6333(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      22
_cell_measurement_theta_min      21
_cell_volume                     1212.58(9)
_computing_cell_refinement       'CAD4-EXPRESS (Straver, 1992)'
_computing_data_collection       'CAD4-EXPRESS (Straver, 1992)'
_computing_data_reduction
;
MolEN (Fair, C. K., 1990)
;
_computing_molecular_graphics
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 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
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CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
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_computing_structure_refinement
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CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
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_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_l_min       -23
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_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  7200s
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_exptl_absorpt_coefficient_mu    0.94
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_exptl_crystal_colour            ' yellow '
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_exptl_crystal_density_meas      ?
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'Larson 1970 Crystallographic Computing eq 22'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 1.18 0.631 0.796
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_k_min              0
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_reflns_observed_criterion       >1.96\s(I)
_cod_data_source_file            om011035q.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic ' changed to 'monoclinic' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'Geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C9.50 H21 Rh0.50 Cl0.50 P1 O0.50 '
_cod_database_code               4076752