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_4342481
_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 H9 Cr N O5'
_chemical_formula_sum            'C14 H9 Cr N O5'
_chemical_formula_weight         323.22
_chemical_melting_point          ?
_chemical_name_common            Cr(CO)5(CNXylyl)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2014-12-10
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3313(3)
_cell_length_b                   13.1945(6)
_cell_length_c                   14.5373(6)
_cell_measurement_reflns_used    3591
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.96
_cell_measurement_theta_min      4.52
_cell_volume                     1406.23(10)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6800
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         70.261
_diffrn_reflns_theta_min         4.525
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.900
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1191 before and 0.0790 after correction.
The Ratio of minimum to maximum transmission is 0.7476.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0812P)^2^+0.0190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1154
_reflns_Friedel_coverage         0.000
_reflns_number_gt                701
_reflns_number_total             724
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5030845_si_002.cif
_cod_data_source_block           jfig523
_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.

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

 Adding full bibliography for 4342470--4342481.cif.

2021-04-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         161.61
_cod_original_formula_moiety         '0.5(C14 H9 Cr N O5)'
_cod_original_formula_units_Z            8
_cod_original_formula_sum        'C7 H4.50 Cr0.50 N0.50 O2.50'
_cod_database_code               4342481
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.545
_shelx_estimated_absorpt_t_min   0.545
_olex2_refinement_description
;
1. Others
 Fixed U12: Cr1(0) O1(0) N1(0) C1(0) C3(0) C4(0) C5(0) C6(0) C7(0) C8(0)
 Fixed U13: Cr1(0) O1(0) N1(0) C1(0) C3(0) C4(0) C5(0) C6(0) C7(0) C8(0)
 Fixed U23: Cr1(0) O1(0) N1(0) C1(0) C3(0) C4(0) C8(0)
 Fixed X: Cr1(0) O1(0) N1(0) C1(0) C3(0) C4(0) C5(0) C6(0) H6A(0) C7(0) H7(0)
 C8(0) H8(0)
 Fixed Y: Cr1(0.25) O1(0.25) N1(0.25) C1(0.25) C3(0.25) C4(0.25) C8(0.25)
 H8(0.25)
;
_shelx_res_checksum              85663
_shelx_hkl_checksum              92030
_olex2_submission_special_instructions 'No special instructions were received'