Capturing Re(i) in an neutral N,N,N pincer Scaffold and resulting enhanced absorption of visible light.
Bulsink, Philip; Al-Ghamdi, Ahlam; Joshi, Prajesh; Korobkov, Ilia; Woo, Tom; Richeson, Darrin; Dalton transactions (Cambridge, England : 2003) 45 (2016) 8885–8896; doi:10.1039/c6dt00661b

data_7039129
_publ_section_title
;
 Capturing Re(i) in an neutral N,N,N pincer Scaffold and resulting
 enhanced absorption of visible light.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8885
_journal_page_last               8896
_journal_paper_doi               10.1039/c6dt00661b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C24 H19 Br N3 O3 Re'
_chemical_formula_weight         663.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-18 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                67.1220(10)
_cell_angle_beta                 85.8827(11)
_cell_angle_gamma                79.6549(11)
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_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.94
_cell_volume                     1166.10(5)
_computing_cell_refinement       'APEX II, Bruker (2012)'
_computing_data_collection       'APEX II, Bruker (2012)'
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_computing_molecular_graphics    'SHELXTL, Bruker (2015)'
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_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
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_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0366
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16544
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.353
_diffrn_reflns_theta_min         1.752
_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            orange
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_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0213
_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^)+(0.0226P)^2^+0.6641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0554
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5502
_reflns_number_total             5784
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00661b2.cif
_cod_data_source_block           dr108
_cod_depositor_comments
'Adding full bibliography for 7039128--7039138.cif.'
_cod_database_code               7039129
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.229
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_shelx_res_checksum              89786