Water vapour uptake and extrusion by a crystalline metallorganic solid based on half-sandwich Ru(ii) building-blocks
Bacchi, Alessia; Cantoni, Giulia; Chierotti, Michele R.; Girlando, Alberto; Gobetto, Roberto; Lapadula, Giuseppe; Pelagatti, Paolo; Sironi, Angelo; Zecchini, Matteo; CrystEngComm 13 (2011) 4365–; doi:10.1039/c0ce00816h

data_7206118
_publ_section_title
;
 Water vapour uptake and extrusion by a crystalline metallorganic solid
 based on half-sandwich Ru(ii) building-blocks
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4365
_journal_paper_doi               10.1039/c0ce00816h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C16 H21 Cl2 N O3 Ru'
_chemical_formula_weight         447.31
_chemical_name_systematic
;
?
;
_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'
_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                 84.225(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.725(1)
_cell_length_b                   15.839(2)
_cell_length_c                   7.4203(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1838.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker AXS CCD diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5637
_diffrn_reflns_theta_full        30.59
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.746071
_exptl_absorpt_correction_T_min  0.578637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'symmetry related measurements (SAINT-SADABS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         5637
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.0831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                4851
_reflns_number_total             5637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00816h.txt
_cod_data_source_block           1-H2O-P21/c
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7206118