Understanding light-driven H<sub>2</sub> evolution through the electronic tuning of aminopyridine cobalt complexes.
Call, Arnau; Franco, Federico; Kandoth, Noufal; Fernández, Sergio; González-Béjar, María; Pérez-Prieto, Julia; Luis, Josep M.; Lloret-Fillol, Julio; Chemical science 9 (2018) 2609–2619; doi:10.1039/c7sc04328g

data_1548900
_publ_section_title
;
 Understanding light-driven H<sub>2</sub> evolution through the electronic
 tuning of aminopyridine cobalt complexes.
;
_journal_issue                   9
_journal_name_full               'Chemical science'
_journal_page_first              2609
_journal_page_last               2619
_journal_paper_doi               10.1039/c7sc04328g
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C16 H24 Co F6 N4 O6 S2'
_chemical_formula_weight         605.44
_chemical_properties_physical    Air-sensitive
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-10-05 deposited with the CCDC.
2018-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   16.956(4)
_cell_length_c                   29.498(7)
_cell_measurement_reflns_used    20276
_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_collection       'Bruker APEX2 v2011.4-0'
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_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
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_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.956
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_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_limit_l_min       -38
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.573
_diffrn_reflns_theta_min         2.402
_diffrn_source                   'Microfocus rotating anode X-ray tube'
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_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_exptl_absorpt_coefficient_mu    1.006
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_description       Block
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_refine_diff_density_max         0.397
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0212P)^2^+3.6949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4820
_reflns_number_total             5153
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc04328g2.cif
_cod_data_source_block           Co_PytacnMe2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 1548897--1548902.cif.
;
_cod_original_cell_volume        4657.5(19)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               1548900
_shelx_estimated_absorpt_t_min   0.824
_shelx_estimated_absorpt_t_max   0.951
_shelxl_version_number           2014-3
_shelx_res_checksum              49953