Two-Step Photon Absorption Driving the Chemical Reaction in the Model Ruthenium Nitrosyl System [Ru(py)4Cl(NO)](PF6)2·(1)/2H2O.
Khadeeva, Liya; Kaszub, Wawrzyniec; Lorenc, Maciej; Malfant, Isabelle; Buron-Le Cointe, Marylise; Inorganic chemistry 55 (2016) 4117–4123; doi:10.1021/acs.inorgchem.5b02572

data_4346997
_publ_section_title
;
 Two-Step Photon Absorption Driving the Chemical Reaction in the Model
 Ruthenium Nitrosyl System [Ru(py)4Cl(NO)](PF6)2&#x00B7;(1)/2H2O.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4117
_journal_page_last               4123
_journal_paper_doi               10.1021/acs.inorgchem.5b02572
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C20 H21 Cl F12 N5 O1.5 P2 Ru'
_chemical_formula_weight         781.88
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.5760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.7599(3)
_cell_length_b                   13.4123(2)
_cell_length_c                   26.7927(4)
_cell_measurement_reflns_used    34222
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.50
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_cell_volume                     5657.62(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'MERCURY 3.3(CCDC, 2014)'
_computing_publication_material  'WINGX (L.J. Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-97_(Altomare & al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1852
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
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_diffrn_reflns_limit_h_max       23
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_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            76681
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_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_diff_density_max         1.018
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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^)+(0.0203P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                11990
_reflns_number_total             20469
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic5b02572_si_004.cif
_cod_data_source_block           datcol-s1-100k-francois
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

2020-07-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C40 H42 Cl2 F24 N10 O3 P4 Ru2'
_cod_original_formula_weight         1563.76
_cod_original_formula_units_Z            4
_cod_original_cell_volume        5657.63(16)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4346997