#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:12:22 +0200 (lun 06 de sep de 2021) $
#$Revision: 268892 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/08/7060816.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_7060816
loop_
_publ_author_name
'Chung, Duy T. M.'
'Tran, Phuong Vy'
'Chau Nguyen, Khiem'
'Wang, Pengzhi'
'Lindsey, Jonathan S.'
_publ_section_title
;
 Synthesis of model bacteriochlorophylls containing substituents of native
 rings A, C and E
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13302
_journal_page_last               13316
_journal_paper_doi               10.1039/D1NJ02469H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C7 H8 I N O'
_chemical_formula_sum            'C7 H8 I N O'
_chemical_formula_weight         249.04
_chemical_name_common            VP-003
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-05-13 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.8097(5)
_cell_length_b                   12.6229(8)
_cell_length_c                   14.4382(9)
_cell_measurement_reflns_used    4497
_cell_measurement_temperature    108.(2)
_cell_measurement_theta_max      29.0301
_cell_measurement_theta_min      2.8113
_cell_volume                     1605.59(17)
_computing_cell_refinement       'SAINT V8.40A (Bruker AXS Inc., 2018)'
_computing_data_collection
'Bruker Instrument Service, BIS, v.6.2.10 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc., 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      108.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            67230
_diffrn_reflns_theta_full        33.11
_diffrn_reflns_theta_max         33.11
_diffrn_reflns_theta_min         2.82
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    3.920
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
(Bruker AXS Inc., 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.850
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         3062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0145P)²+1.3684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0388
_refine_ls_wR_factor_ref         0.0415
_reflns_number_gt                2497
_reflns_number_total             3062
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02469h2.cif
_cod_data_source_block           rs029
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060813--7060817.cif.
;
_cod_database_code               7060816
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1 0.28709(2) 0.45486(2) 0.48143(2) 0.01497(3) Uani d . . . 1 . .
O O1 0.11357(14) 0.30315(10) 0.09616(8) 0.0165(2) Uani d . . . 1 . .
N N1 0.10269(16) 0.26938(11) 0.41117(9) 0.0124(3) Uani d . . . 1 . .
H H1 0.092(2) 0.2504(17) 0.4689(14) 0.015 Uiso d U . . 1 . .
C C1 0.18723(17) 0.35634(12) 0.38431(10) 0.0114(3) Uani d . . . 1 . .
C C2 0.18730(17) 0.36468(12) 0.28964(10) 0.0105(3) Uani d . . . 1 . .
C C3 0.09667(18) 0.27729(12) 0.25689(11) 0.0110(3) Uani d . . . 1 . .
C C4 0.04733(18) 0.22123(13) 0.33440(11) 0.0127(3) Uani d . . . 1 . .
H H4 -0.014654 0.159649 0.333549 0.015 Uiso calc U . R 1 . .
C C5 0.2650(2) 0.44711(13) 0.23273(11) 0.0163(3) Uani d . . . 1 . .
H H5A 0.334893 0.412848 0.18924 0.025 Uiso calc U . R 1 . .
H H5B 0.322028 0.494809 0.273438 0.025 Uiso calc U . R 1 . .
H H5C 0.189119 0.48781 0.198129 0.025 Uiso calc U . R 1 . .
C C6 0.06078(18) 0.25133(12) 0.16116(10) 0.0116(3) Uani d . . . 1 . .
C C7 -0.04270(19) 0.15848(13) 0.14287(11) 0.0154(3) Uani d . . . 1 . .
H H7A -0.070982 0.157447 0.077229 0.023 Uiso calc U . R 1 . .
H H7B -0.13436 0.165141 0.180886 0.023 Uiso calc U . R 1 . .
H H7C 0.009994 0.092519 0.158606 0.023 Uiso calc U . R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 N1 C1 . . 108.71(13) ?
C4 N1 H1 . . 128.2(14) ?
C1 N1 H1 . . 123.1(14) ?
C2 C1 N1 . . 109.94(13) ?
C2 C1 I1 . . 128.97(12) ?
N1 C1 I1 . . 121.07(11) ?
C1 C2 C3 . . 105.55(13) ?
C1 C2 C5 . . 127.07(14) ?
C3 C2 C5 . . 127.38(14) ?
C4 C3 C2 . . 107.33(14) ?
C4 C3 C6 . . 125.49(14) ?
C2 C3 C6 . . 127.17(14) ?
N1 C4 C3 . . 108.47(14) ?
N1 C4 H4 . . 125.8 ?
C3 C4 H4 . . 125.8 ?
C2 C5 H5A . . 109.5 ?
C2 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C2 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
O1 C6 C3 . . 121.38(15) ?
O1 C6 C7 . . 120.42(14) ?
C3 C6 C7 . . 118.20(13) ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 C1 . 2.0704(15) ?
O1 C6 . 1.2348(19) ?
N1 C4 . 1.355(2) ?
N1 C1 . 1.382(2) ?
N1 H1 . 0.87(2) ?
C1 C2 . 1.371(2) ?
C2 C3 . 1.442(2) ?
C2 C5 . 1.492(2) ?
C3 C4 . 1.394(2) ?
C3 C6 . 1.455(2) ?
C4 H4 . 0.95 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 C7 . 1.508(2) ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 O1 7_566 0.87(2) 1.97(2) 2.8251(17) 167.(2) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C4 N1 C1 C2 . . . . -0.17(18) ?
C4 N1 C1 I1 . . . . 178.18(11) ?
N1 C1 C2 C3 . . . . 0.13(18) ?
I1 C1 C2 C3 . . . . -178.05(11) ?
N1 C1 C2 C5 . . . . -179.89(15) ?
I1 C1 C2 C5 . . . . 1.9(2) ?
C1 C2 C3 C4 . . . . -0.05(17) ?
C5 C2 C3 C4 . . . . 179.98(15) ?
C1 C2 C3 C6 . . . . 179.49(15) ?
C5 C2 C3 C6 . . . . -0.5(3) ?
C1 N1 C4 C3 . . . . 0.14(18) ?
C2 C3 C4 N1 . . . . -0.06(18) ?
C6 C3 C4 N1 . . . . -179.61(15) ?
C4 C3 C6 O1 . . . . -177.46(16) ?
C2 C3 C6 O1 . . . . 3.1(3) ?
C4 C3 C6 C7 . . . . 2.2(2) ?
C2 C3 C6 C7 . . . . -177.23(15) ?
