Crystal Engineering: Stacking Interactions Control the Crystal Structures of Benzothiadiazole (btd) and Its Complexes with Copper(II) and Copper(I) Chlorides
Papaefstathiou, Giannis S.; Tsohos, Alexandros; Raptopoulou, Catherine P.; Terzis, Aris; Psycharis, Vassilis; Gatteschi, Dante; Perlepes, Spyros P.; Crystal Growth & Design 1 (2001) 191–; doi:10.1021/cg010284e

data_4505852
_publ_section_title
;
 Crystal Engineering:&#x2009; Stacking Interactions Control the Crystal
 Structures of Benzothiadiazole (btd) and Its Complexes with Copper(II)
 and Copper(I) Chlorides
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              191
_journal_paper_doi               10.1021/cg010284e
_journal_volume                  1
_journal_year                    2001
_chemical_formula_sum            'C6 H4 Cl Cu N2 S'
_chemical_formula_weight         235.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           46
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2b'
_symmetry_space_group_name_H-M   'I b m 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.840(2)
_cell_length_b                   12.229(5)
_cell_length_c                   15.724(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      5.2
_cell_volume                     738.4(6)
_computing_cell_refinement
'Program LEAST (UCLA Crystallographic package, C.E.Strouse 1994)'
_computing_data_collection
'Program COLLECT (UCLA Crystallographic package, C.E.Strouse 1994)'
_computing_data_reduction
'Program REDUCE (UCLA Crystallographic package, C.E.Strouse 1994)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Crystal Logic Dual Goniometer'
_diffrn_measurement_method       'theta-2theta 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            842
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        2.7
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.522
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_density_meas      2.08
_exptl_crystal_density_method    'flaoting method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.088
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         842
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.088
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_obs          0.0238
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0663
_refine_ls_wR_factor_obs         0.0638
_reflns_number_observed          768
_reflns_number_total             842
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cg010284e_s2.cif
_cod_data_source_block           shel93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0145P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0145P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        738.3(5)
_cod_original_sg_symbol_H-M      Ibm2
_cod_database_code               4505852