Reversible Luminescence Vapochromism and Crystal-to-Amorphous-to-Crystal Transformations of Pseudopolymorphic Cu(I) Coordination Polymers
Kang, Gihaeng; Jeon, Youngeun; Lee, Kang Yeol; Kim, Jineun; Kim, Tae Ho; Crystal Growth & Design 15 (2015) 5183–; doi:10.1021/acs.cgd.5b01199

data_4516495
_publ_section_title
;
 Reversible Luminescence Vapochromism and Crystal-to-Amorphous-to-Crystal
 Transformations of Pseudopolymorphic Cu(I) Coordination Polymers
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5183
_journal_paper_doi               10.1021/acs.cgd.5b01199
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C26 H32 N2 O4 S2'
_chemical_formula_sum            'C26 H32 N2 O4 S2'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.007(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   5.4983(2)
_cell_length_c                   14.0206(5)
_cell_measurement_reflns_used    2134
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.83
_cell_measurement_theta_min      2.93
_cell_volume                     1235.34(8)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_min         2.542
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0159P)^2^+1.6380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1158
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_reflns_number_gt                2067
_reflns_number_total             2841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b01199_si_002.cif
_cod_data_source_block           L
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4516495
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.988
_shelxl_version_number           2013-3
_shelx_res_checksum              76738
_shelx_hkl_checksum              58418