Photocrystallography and IR spectroscopy of light-induced linkage NO isomers in [RuBr(NO)~2~(PCyp~3~)~2~]BF~4~
Casaretto, Nicolas; Pillet, Sébastien; Bendeif, El-Eulmi; Schaniel, Dominik; Gallien, Anna K. E.; Klüfers, Peter; Woike, Theo; Acta Crystallographica Section B 71 (2015) 788–797; doi:10.1107/S2052520615018132

data_2107281
_publ_section_title
;
 Photocrystallography and IR spectroscopy of light-induced linkage NO
 isomers in [RuBr(NO)~2~(PCyp~3~)~2~]BF~4~
;
_journal_coeditor_code           EB5042
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              788
_journal_page_last               797
_journal_paper_doi               10.1107/S2052520615018132
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety         'C30 H54 Br N2 O2 P2 Ru, B F4'
_chemical_formula_sum            'C30 H54 B Br F4 N2 O2 P2 Ru'
_chemical_formula_weight         804.48
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                104.778(3)
_cell_angle_beta                 91.462(3)
_cell_angle_gamma                108.350(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7965(4)
_cell_length_b                   12.2449(3)
_cell_length_c                   13.7452(5)
_cell_measurement_reflns_used    31048
_cell_measurement_temperature    10(5)
_cell_measurement_theta_max      34.335
_cell_measurement_theta_min      3.086
_cell_volume                     1656.57(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      10(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova Microfocus'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31048
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.335
_diffrn_reflns_theta_min         3.086
_exptl_absorpt_coefficient_mu    1.830
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Absorption correction were performed using empirical methods
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.665
_refine_diff_density_min         -2.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         13859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+0.1851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                11572
_reflns_number_total             13859
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            eb5042sup1.cif
_cod_data_source_block           RuBrNO2PCyp32BF4_GS
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               2107281
_shelx_hkl_checksum              70516
_shelx_res_checksum              20937
_cod_database_fobs_code 2107281