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_7206120
_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_compound_source        'Phase transition'
_chemical_formula_analytical     'Ru Cl2 (C10 H14) (C6 O2 H5)'
_chemical_formula_moiety         'C16 H19 Cl2 N O2 Ru'
_chemical_formula_structural     'C16 H19 Cl2 N O2 Ru'
_chemical_formula_sum            'C16 H19 Cl2 N O2 Ru'
_chemical_formula_weight         429.29
_chemical_name_common
'((eta6-p-cymene)Ru(ii)Cl2(isonicotinic acid))'
_chemical_name_systematic
;
[(eta6-p-cymene)Ru(II)Cl2(isonicotinic acid)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.0506(40)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7083(10)
_cell_length_b                   15.0887(10)
_cell_length_c                   7.72552(49)
_cell_measurement_temperature    373
_cell_volume                     1697.62(19)
_computing_cell_refinement       TOPAS-R
_computing_publication_material  TOPAS-R
_computing_structure_refinement  TOPAS-R
_computing_structure_solution    TOPAS-R
_diffrn_ambient_temperature      373
_diffrn_detector_type
;
Bruker Lynxeye linear position sensitive detector
;
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'nickel filter'
_diffrn_radiation_wavelength     1.54056
_diffrn_source_target            Cu
_diffrn_source_type              'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.4
_exptl_crystal_density_method    'not measured'
_pd_char_colour                  yellow
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        90
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        5001
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        90
_pd_proc_2theta_range_min        4
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.051
_pd_proc_ls_prof_wR_expected     0.029
_pd_proc_ls_prof_wR_factor       0.068
_pd_spec_mounting
;
packed powder pellet
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              20
_pd_spec_size_thick              0.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.34
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/[Y~i~]
_refine_ls_weighting_scheme      calc
_cod_data_source_file            c0ce00816h.txt
_cod_data_source_block           1beta
_cod_original_cell_volume        1697.62(20)
_cod_database_code               7206120