Water Vapor Single-Gas Selectivity via Flexibility of Three Potential Materials for Autonomous Indoor Humidity Control
Tsobnang, Patrice Kenfack; Hastürk, Emrah; Fröhlich, Dominik; Wenger, Emmanuel; Durand, Pierrick; Ngolui, John Lambi; Lecomte, Claude; Janiak, Christoph; Crystal Growth & Design 19 (2019) 2869–; doi:10.1021/acs.cgd.9b00097

data_4515229
_publ_section_title
;
 Water Vapor Single-Gas Selectivity via Flexibility of Three Potential
 Materials for Autonomous Indoor Humidity Control
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2869
_journal_paper_doi               10.1021/acs.cgd.9b00097
_journal_volume                  19
_journal_year                    2019
_chemical_formula_moiety         'C24 H32 Cl Cu2 N8, C6 Fe O12, 6H2O'
_chemical_formula_sum            'C30 H40 Cl Cu2 Fe N8 O18'
_chemical_formula_weight         1019.08
_chemical_name_common            catena-{[Cu2(amp)4Cl][Fe(ox)3].6H2O
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 114.032(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6250(7)
_cell_length_b                   18.3910(7)
_cell_length_c                   13.8780(6)
_cell_measurement_reflns_used    37606
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      33.39
_cell_measurement_theta_min      2.21
_cell_volume                     4108.5(3)
_computing_cell_refinement       'APEX2 v2013.4-1 (Bruker AXS, 2013)'
_computing_data_collection       'APEX2 v2013.4-1 (Bruker AXS, 2013)'
_computing_data_reduction        'CrysAlisPro, (Agilent Technologies, 2014)'
_computing_molecular_graphics    'DIAMOND for Windows (Brandenburg, 2018)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'D8 Venture Photon, Bruker AXS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37606
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         33.282
_diffrn_reflns_theta_min         1.937
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.523
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro,(Agilent Technologies, 2014)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         7393
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0627P)^2^+2.5584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5657
_reflns_number_total             7393
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            III_file005.cif
_cod_data_source_block           III
_cod_database_code               4515229
_shelx_estimated_absorpt_t_min   0.761
_shelx_estimated_absorpt_t_max   0.850
_shelxl_version_number           2014-3
_shelx_res_checksum              96694
_shelx_hkl_checksum              10886