Cobalt complexes of tetradentate, bipyridine-based macrocycles: their structures, properties and photocatalytic proton reduction.
Joliat, E.; Schnidrig, S.; Probst, B.; Bachmann, C.; Spingler, B.; Baldridge, K. K.; von Rohr, F.; Schilling, A.; Alberto, R.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 1737–1745; doi:10.1039/c5dt04426j

data_7037652
_publ_section_title
;
 Cobalt complexes of tetradentate, bipyridine-based macrocycles: their
 structures, properties and photocatalytic proton reduction.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1737
_journal_page_last               1745
_journal_paper_doi               10.1039/c5dt04426j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C44 H58 Br2 Co N6 O8'
_chemical_formula_weight         1017.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-09 deposited with the CCDC.
2015-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                81.066(3)
_cell_angle_beta                 86.679(3)
_cell_angle_gamma                82.895(3)
_cell_formula_units_Z            1
_cell_length_a                   8.2358(3)
_cell_length_b                   9.0180(3)
_cell_length_c                   15.1604(6)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      76.2720
_cell_measurement_theta_min      2.9060
_cell_volume                     1102.91(7)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Agilent SuperNova dual radiation CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15112
_diffrn_reflns_theta_full        66.97
_diffrn_reflns_theta_max         76.47
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    5.664
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             525
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4532
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+0.5401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                4316
_reflns_number_total             4532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04426j2.cif
_cod_data_source_block           ej190514o
_cod_depositor_comments
'Adding full bibliography for 7037650--7037654.cif.'
_cod_original_cell_volume        1102.90(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7037652