Comparative measure of the electronic influence of highly substituted aryl isocyanides.
Carpenter, Alex E.; Mokhtarzadeh, Charles C.; Ripatti, Donald S.; Havrylyuk, Irena; Kamezawa, Ryo; Moore, Curtis E.; Rheingold, Arnold L.; Figueroa, Joshua S.; Inorganic chemistry 54 (2015) 2936–2944; doi:10.1021/ic5030845

data_4342477
_publ_section_title
;
 Comparative measure of the electronic influence of highly substituted
 aryl isocyanides.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2936
_journal_page_last               2944
_journal_paper_doi               10.1021/ic5030845
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C14 H3 Cr F6 N O5'
_chemical_formula_sum            'C14 H3 Cr F6 N O5'
_chemical_formula_weight         431.17
_chemical_melting_point          ?
_chemical_name_common            Cr(CO)5(CN(3,5-(CF3)2C6H3))
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-11-22
_audit_creation_method
; 
Olex2 1.2-beta 
(compiled 2014.11.21 svn.r3092 for OlexSys, GUI svn.r4949) 
;
_cell_angle_alpha                90
_cell_angle_beta                 99.575(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.7891(12)
_cell_length_b                   6.2223(4)
_cell_length_c                   31.887(2)
_cell_measurement_reflns_used    5461
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.466
_cell_volume                     3284.7(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            26787
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.750
_diffrn_reflns_theta_min         2.120
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. 
wR2(int) was 0.1472 before and 0.0420 after correction. 
The Ratio of minimum to maximum transmission is 0.9009. 
The \l/2 correction factor is 0.00150. 
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.133
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6966
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+6.9669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1244
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5499
_reflns_number_total             6966
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5030845_si_002.cif
_cod_data_source_block           jfig1054_0m
_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.

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_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 

 Adding full bibliography for 4342470--4342481.cif.
;
_cod_database_code               4342477
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.902
_shelx_estimated_absorpt_t_min   0.810
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
2. Uiso/Uaniso restraints and constraints 
Uanis(F7) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F8) \\sim 
Ueq, Uanis(F8A) \\sim Ueq, Uanis(F8) \\sim Ueq: with sigma of 0.1 and sigma for 
terminal atoms of 0.2 
Uanis(F7) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F8) \\sim 
Ueq, Uanis(F8A) \\sim Ueq, Uanis(F8) \\sim Ueq: with sigma of 0.1 and sigma for 
terminal atoms of 0.2 
Uanis(F8A) = Uanis(F8) = Uanis(F8) = Uanis(F9) = Uanis(F7) = Uanis(F7) 
Uanis(C24) = Uanis(C24A) 
Uanis(F9A) = Uanis(F7) = Uanis(F8A) = Uanis(F8) = Uanis(F9) = Uanis(F7A) 
3. Rigid body (RIGU) restrains 
 F7, F7, F8, F8, F9, F8A 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
4. Others 
 Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(C24A)=1-FVAR(1) 
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(C24)=FVAR(1) 
5.a Aromatic/amide H refined with riding coordinates: 
 C22(H22), C25(H25), C28(H28), C8(H8), C11(H11), C14(H14) 
;
_shelx_res_checksum              56697
_shelx_hkl_checksum              97677
_olex2_submission_special_instructions 'No special instructions were received'