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_7709239
_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 H18 Ca N6 O5 Ru'
_chemical_formula_weight         491.49
_chemical_name_common            Tetracyanorutenium(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 101.043(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8147(2)
_cell_length_b                   26.3293(8)
_cell_length_c                   11.0322(3)
_cell_measurement_reflns_used    15636
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      31.687
_cell_measurement_theta_min      2.988
_cell_volume                     1942.81(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.19a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.19a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.19a (Rigaku OD, 2018)'
_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 0.810
_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  0.0373
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15636
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.687
_diffrn_reflns_theta_min         2.988
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84029
_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            yellow
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5313
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0223P)^2^+0.6791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0617
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4526
_reflns_number_total             5313
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03666a2.cif
_cod_data_source_block           Ca-Rubpy-CN4
_cod_depositor_comments
'Adding full bibliography for 7709239--7709240.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7709239
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              68459
_shelx_hkl_checksum              74730