Synthesis of model bacteriochlorophylls containing substituents of native rings A, C and E
Chung, Duy T. M.; Tran, Phuong Vy; Chau Nguyen, Khiem; Wang, Pengzhi; Lindsey, Jonathan S.; New Journal of Chemistry 45 (2021) 13302–13316; doi:10.1039/D1NJ02469H

data_7060817
_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         '(C22 H29 Br N2 O7 S), 0.5(H2 O)'
_chemical_formula_sum            'C22 H30 Br N2 O7.5 S'
_chemical_formula_weight         554.45
_chemical_name_common            DC-005
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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                 123.6400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.3995(13)
_cell_length_b                   6.3576(2)
_cell_length_c                   25.0600(9)
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      79.1267
_cell_measurement_theta_min      2.9164
_cell_volume                     4828.1(3)
_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, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT, VERSION 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            49434
_diffrn_reflns_theta_full        79.59
_diffrn_reflns_theta_max         79.59
_diffrn_reflns_theta_min         2.92
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    3.545
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.71
_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    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0306P)^2^+5.7125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                5105
_reflns_number_total             5163
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj02469h2.cif
_cod_data_source_block           rs056
_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_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C22 H30 Br N2 O7.50 S'
_cod_database_code               7060817
_shelx_res_checksum              28414