Reversible colour/luminescence colour changes of tetracyanoruthenium(II) complexes by sorption/desorption of water molecules in crystals.
Hattori, Shingo; Nagai, Tomoya; Sekine, Akiko; Otsuka, Takuhiro; Shinozaki, Kazuteru; Dalton transactions (Cambridge, England : 2003) 51 (2022) 1474–1480; doi:10.1039/d1dt03666a

data_7709240
_publ_section_title
;
 Reversible colour/luminescence colour changes of tetracyanoruthenium(II)
 complexes by sorption/desorption of water molecules in crystals.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1474
_journal_page_last               1480
_journal_paper_doi               10.1039/d1dt03666a
_journal_volume                  51
_journal_year                    2022
_chemical_formula_sum            'C14 H20 N6 O6 Ru Sr'
_chemical_formula_weight         557.05
_chemical_name_common            Tetracyanorutenium(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-09 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                87.538(3)
_cell_angle_beta                 77.166(4)
_cell_angle_gamma                89.309(4)
_cell_formula_units_Z            2
_cell_length_a                   6.5582(3)
_cell_length_b                   11.2775(5)
_cell_length_c                   13.6233(6)
_cell_measurement_reflns_used    14240
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      31.785
_cell_measurement_theta_min      2.419
_cell_volume                     981.50(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.812
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14240
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.785
_diffrn_reflns_theta_min         2.419
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.531
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.19a (Rigaku Oxford Diffraction, 2018)
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            orange
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.0020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5440
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0203P)^2^+0.4134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0624
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4711
_reflns_number_total             5440
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03666a2.cif
_cod_data_source_block           Sr-Rubpy-CN4
_cod_depositor_comments
'Adding full bibliography for 7709239--7709240.cif.'
_cod_database_code               7709240
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              45293
_shelx_hkl_checksum              35428