Annulated bacteriochlorins for near-infrared photophysical studies
Fujita, Hikaru; Jing, Haoyu; Krayer, Michael; Allu, Srinivasarao; Veeraraghavaiah, Gorre; Wu, Zhiyuan; Jiang, Jianbing; Diers, James R.; Magdaong, Nikki Cecil M.; Mandal, Amit K.; Roy, Arpita; Niedzwiedzki, Dariusz M.; Kirmaier, Christine; Bocian, David F.; Holten, Dewey; Lindsey, Jonathan S.; New Journal of Chemistry 43 (2019) 7209–; doi:10.1039/C9NJ01113G

data_7058334
_publ_section_title
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 Annulated bacteriochlorins for near-infrared photophysical studies
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7209
_journal_paper_doi               10.1039/C9NJ01113G
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C30 H36 Br2 N4 O4 Pd'
_chemical_formula_sum            'C30 H36 Br2 N4 O4 Pd'
_chemical_formula_weight         782.85
_chemical_name_common            'ZW50 Pd-DHDP'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
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2019-02-27 deposited with the CCDC.    2019-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.1060(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0158(3)
_cell_length_b                   8.1799(2)
_cell_length_c                   14.3232(3)
_cell_measurement_reflns_used    505
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      34.3261
_cell_measurement_theta_min      2.8646
_cell_volume                     1521.05(6)
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 786)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            71519
_diffrn_reflns_theta_full        40.43
_diffrn_reflns_theta_max         40.43
_diffrn_reflns_theta_min         2.85
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.279
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.824
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         9654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0174
_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^)+(0.0191P)^2^+0.5858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0431
_reflns_number_gt                8790
_reflns_number_total             9654
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01113g2.cif
_cod_data_source_block           rds642
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7058332--7058334.cif.
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_cod_database_code               7058334
_shelx_res_checksum              15385