One metal is enough: A nickel complex reduces nitrate anions to nitrogen gas
Gwak, Jinseong; Ahn, Seihwan; Baik, Mu-Hyun; Lee, Yunho; Chemical Science  (2019) –; doi:10.1039/C9SC00717B

data_1550869
_publ_section_title
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 One metal is enough: A nickel complex reduces nitrate anions to nitrogen
 gas
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00717B
_journal_year                    2019
_chemical_formula_moiety         'C26 H40 N2 Ni O3 P2'
_chemical_formula_sum            'C26 H40 N2 Ni O3 P2'
_chemical_formula_weight         549.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-09-13 deposited with the CCDC.    2019-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.863(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   10.6460(5)
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_cell_measurement_temperature    120(2)
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_max       20
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_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.839
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_density_meas      ?
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_exptl_crystal_description       platy
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0752P)^2^+0.8303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1512
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9sc00717b2.cif
_cod_data_source_block           0275a-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2789.1(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1550869