#------------------------------------------------------------------------------
#$Date: 2021-04-16 10:46:56 +0200 (vie 16 de abr de 2021) $
#$Revision: 264242 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/24/4342481.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4342481
loop_
_publ_author_name
'Carpenter, Alex E.'
'Mokhtarzadeh, Charles C.'
'Ripatti, Donald S.'
'Havrylyuk, Irena'
'Kamezawa, Ryo'
'Moore, Curtis E.'
'Rheingold, Arnold L.'
'Figueroa, Joshua S.'
_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       'φ and ω 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 λ/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/[σ²(Fo²)+(0.0812P)²+0.0190P] where P=(Fo²+2Fc²)/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 > 2σ(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
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2014/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z'
'-x, y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z'
'x, -y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cr1 Cr 0.0000 0.2500 0.08038(4) 0.0280(3) Uani 1 4 d S T P
O1 O 0.0000 0.2500 0.2891(2) 0.0486(8) Uani 1 4 d S T P
O2 O 0.2905(2) 0.41518(12) 0.07969(8) 0.0413(5) Uani 1 1 d . . .
N1 N 0.0000 0.2500 -0.1360(3) 0.0328(8) Uani 1 4 d S T P
C1 C 0.0000 0.2500 0.2098(3) 0.0358(9) Uani 1 4 d S T P
C2 C 0.1832(3) 0.35292(17) 0.07948(10) 0.0334(5) Uani 1 1 d . . .
C3 C 0.0000 0.2500 -0.0561(3) 0.0304(9) Uani 1 4 d S T P
C4 C 0.0000 0.2500 -0.2322(3) 0.0295(8) Uani 1 4 d S T P
C5 C 0.0000 0.34328(18) -0.27728(17) 0.0316(6) Uani 1 2 d S T P
C6 C 0.0000 0.44065(19) -0.22396(19) 0.0381(6) Uani 1 2 d S T P
H6A H 0.0000 0.492(3) -0.265(2) 0.046(8) Uiso 1 2 d S T P
H6B H -0.105(3) 0.4428(19) -0.1849(15) 0.048(6) Uiso 1 1 d . . .
C7 C 0.0000 0.34145(18) -0.37294(18) 0.0319(6) Uani 1 2 d S T P
H7 H 0.0000 0.405(3) -0.403(2) 0.042(9) Uiso 1 2 d S T P
C8 C 0.0000 0.2500 -0.4197(2) 0.0308(10) Uani 1 4 d S T P
H8 H 0.0000 0.2500 -0.483(3) 0.041(12) Uiso 1 4 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Cr1 C2 90.39(4) . .
C1 Cr1 C2 90.39(4) . 11
C1 Cr1 C2 90.39(4) . 2
C1 Cr1 C2 90.39(4) . 12_565
C1 Cr1 C3 180.0 . .
C2 Cr1 C2 89.37(13) 2 12_565
C2 Cr1 C2 89.37(13) . 11
C2 Cr1 C2 90.63(13) . 12_565
C2 Cr1 C2 90.63(13) 2 11
C2 Cr1 C2 179.21(9) . 2
C2 Cr1 C2 179.21(9) 12_565 11
C2 Cr1 C3 89.61(4) . .
C2 Cr1 C3 89.61(4) 12_565 .
C2 Cr1 C3 89.61(4) 11 .
C2 Cr1 C3 89.61(4) 2 .
C3 N1 C4 180.0 . .
O1 C1 Cr1 180.0 . .
O2 C2 Cr1 178.92(18) . .
N1 C3 Cr1 180.0 . .
C5 C4 N1 118.05(17) . .
C5 C4 N1 118.05(17) 2 .
C5 C4 C5 123.9(3) 2 .
C4 C5 C6 120.9(2) . .
C7 C5 C4 117.1(2) . .
C7 C5 C6 122.1(2) . .
C5 C6 H6A 108(2) . .
C5 C6 H6B 109.4(15) . .
H6A C6 H6B 111.7(18) . .
C5 C7 H7 117(2) . .
C8 C7 C5 120.4(2) . .
C8 C7 H7 123(2) . .
C7 C8 C7 121.2(3) . 2
C7 C8 H8 119.41(17) 2 .
C7 C8 H8 119.41(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 C1 1.881(5) .
Cr1 C2 1.910(2) 12_565
Cr1 C2 1.910(2) .
Cr1 C2 1.910(2) 2
Cr1 C2 1.910(2) 11
Cr1 C3 1.984(5) .
O1 C1 1.153(5) .
O2 C2 1.137(3) .
N1 C3 1.162(6) .
N1 C4 1.398(5) .
C4 C5 1.395(3) 2
C4 C5 1.395(3) .
C5 C6 1.501(3) .
C5 C7 1.391(4) .
C6 H6A 0.90(4) .
C6 H6B 0.96(2) .
C7 H7 0.94(4) .
C7 C8 1.385(3) .
C8 C7 1.385(3) 2
C8 H8 0.91(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C4 C5 C6 0.000(0) . .
N1 C4 C5 C7 180.0 . .
C4 C5 C7 C8 0.000(0) . .
C5 C4 C5 C6 180.000(0) 2 .
C5 C4 C5 C7 0.000(0) 2 .
C5 C7 C8 C7 0.000(0) . 2
C6 C5 C7 C8 180.000(0) . .
