Vapochromic Luminescence and Flexibility Control of Porous Coordination Polymers by Substitution of Luminescent Multinuclear Cu(I) Cluster Nodes.
Hayashi, Takahiro; Kobayashi, Atsushi; Ohara, Hiroki; Yoshida, Masaki; Matsumoto, Takeshi; Chang, Ho-Chol; Kato, Masako; Inorganic chemistry 54 (2015) 8905–8913; doi:10.1021/acs.inorgchem.5b00578

data_4343024
_publ_section_title
;
 Vapochromic Luminescence and Flexibility Control of Porous Coordination
 Polymers by Substitution of Luminescent Multinuclear Cu(I) Cluster Nodes.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8905
_journal_page_last               8913
_journal_paper_doi               10.1021/acs.inorgchem.5b00578
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C20 H24 Cu2 I2 N6 O'
_chemical_formula_sum            'C20 H24 Cu2 I2 N6 O'
_chemical_formula_weight         745.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                75.852(12)
_cell_angle_beta                 73.342(11)
_cell_angle_gamma                88.951(12)
_cell_formula_units_Z            2
_cell_length_a                   10.058(3)
_cell_length_b                   10.788(3)
_cell_length_c                   11.968(3)
_cell_measurement_reflns_used    3663
_cell_measurement_temperature    273
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      3.20
_cell_volume                     1204.5(6)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9713
_diffrn_reflns_theta_full        27.460
_diffrn_reflns_theta_max         27.460
_diffrn_reflns_theta_min         3.180
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.354
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.346
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             716.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.68
_refine_diff_density_min         -1.96
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                3300
_reflns_number_total             5436
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic5b00578_si_002.cif
_cod_data_source_block           Cu2
_cod_depositor_comments
'Adding full bibliography for 4343024--4343025.cif.'
_cod_database_code               4343024