Copper(I) Coordination Polymers of N,N'-Bis[3-(methylthio)propyl]pyromellitic Diimide: Crystal Transformation and Solvatochromism by Halogen-π Interactions
Garam Park; Hojin Yang; Tae Ho Kim; Jineun Kim; Inorganic Chemistry 50 (2011) 961–968; doi:10.1021/ic101562p

data_4324329
_publ_contact_author_address
; 
Department of Chemistry(BK21)and Research Institute of Natural Science 
Jinju 660-701, Republic of Korea 
;
_publ_contact_author_email       jekim@gnu.ac.kr
_publ_contact_author_fax         +82-55-758-5532
_publ_contact_author_name        'Jineun Kim'
_publ_contact_author_phone       +82-55-751-6024
_publ_section_title
;
 Copper(I) Coordination Polymers of
 N,N'-Bis[3-(methylthio)propyl]pyromellitic Diimide: Crystal
 Transformation and Solvatochromism by Halogen-\p Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              961
_journal_page_last               968
_journal_paper_doi               10.1021/ic101562p
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C19 H22 Cl2 Cu I N2 O4 S2'
_chemical_formula_weight         667.85
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXTL
_cell_angle_alpha                88.6690(10)
_cell_angle_beta                 78.3370(10)
_cell_angle_gamma                87.5330(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4682(7)
_cell_length_b                   10.0563(7)
_cell_length_c                   13.0343(9)
_cell_measurement_reflns_used    4018
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.44
_cell_volume                     1214.18(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7519
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    2.591
_exptl_absorpt_correction_T_max  0.6972
_exptl_absorpt_correction_T_min  0.4641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                4329
_reflns_number_total             5146
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic101562p_si_002_5.cif
_cod_data_source_block           4
_cod_database_code               4324329