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_4342478
_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         'C42 H49 Cr N O5'
_chemical_formula_sum            'C42 H49 Cr N O5'
_chemical_formula_weight         699.82
_chemical_melting_point          ?
_chemical_name_common            Cr(CO)5(CNArTripp2)'
_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                 90.041(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.7041(14)
_cell_length_b                   10.9879(6)
_cell_length_c                   27.4160(15)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.727
_cell_measurement_theta_min      2.355
_cell_volume                     8044.5(8)
_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       '\f and \w 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  0.0402
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            74944
_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         26.783
_diffrn_reflns_theta_min         1.485
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. 
wR2(int) was 0.1223 before and 0.0560 after correction. 
The Ratio of minimum to maximum transmission is 0.8907. 
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    1.156
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     908
_refine_ls_number_reflns         17002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0322P)^2^+2.5721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0813
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15768
_reflns_number_total             17002
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5030845_si_002.cif
_cod_data_source_block           jfig1055_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               4342478
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.968
_shelx_estimated_absorpt_t_min   0.938
_olex2_refinement_description
; 
1. Twinned data refinement 
 Scales: 0.5176(5) 0.4824(5) 
2. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
3.a Ternary CH refined with riding coordinates: 
 C15(H15), C20(H20), C25(H25), C30(H30), C35(H35), C40(H40), C57(H57), 
 C62(H62), C67(H67), C72(H72), C77(H77), C82(H82) 
3.b Aromatic/amide H refined with riding coordinates: 
 C9(H9), C10(H10), C11(H11), C18(H18), C23(H23), C33(H33), C38(H38), C51(H51), 
 C52(H52), C53(H53), C60(H60), C65(H65), C75(H75), C80(H80) 
3.c Idealised Me refined as rotating group: 
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C), C22(H22A,H22B, 
 H22C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C31(H31A,H31B,H31C), C32(H32A, 
 H32B,H32C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), 
 C42(H42A,H42B,H42C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C63(H63A,H63B, 
 H63C), C64(H64A,H64B,H64C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C73(H73A, 
 H73B,H73C), C74(H74A,H74B,H74C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), 
 C83(H83A,H83B,H83C), C84(H84A,H84B,H84C) 
;
_shelx_res_checksum              80957
_shelx_hkl_checksum              98508
_olex2_submission_special_instructions 'No special instructions were received'