Rhenium bipyridine catalysts with hydrogen bonding pendant amines for CO<sub>2</sub> reduction.
Hellman, Ashley N.; Haiges, Ralf; Marinescu, Smaranda C.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 14251–14255; doi:10.1039/c9dt02689d

data_7700917
_publ_section_title
;
 Rhenium bipyridine catalysts with hydrogen bonding pendant amines for
 CO<sub>2</sub> reduction.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14251
_journal_page_last               14255
_journal_paper_doi               10.1039/c9dt02689d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C15 H14 Cl N4 O3 Re, C3 H7 N O'
_chemical_formula_sum            'C18 H21 Cl N5 O4 Re'
_chemical_formula_weight         593.05
_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   mixed
_audit_update_record
;
2019-04-04 deposited with the CCDC.    2019-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                80.373(4)
_cell_angle_beta                 76.566(4)
_cell_angle_gamma                78.668(4)
_cell_formula_units_Z            2
_cell_length_a                   8.953(3)
_cell_length_b                   9.085(3)
_cell_length_c                   13.399(4)
_cell_measurement_reflns_used    9351
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      30.5141
_cell_measurement_theta_min      2.3711
_cell_volume                     1030.9(6)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_publication_material  'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25548
_diffrn_reflns_theta_full        30.59
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_min         1.58
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    6.058
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.972
_refine_diff_density_min         -1.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         6210
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0219
_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^)+(0.0147P)^2^+0.5921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0501
_reflns_number_gt                5716
_reflns_number_total             6210
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02689d2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7700917--7700920.cif.'
_cod_original_cell_volume        1030.9(5)
_cod_database_code               7700917
_shelx_res_checksum              22392