A novel copper(i) complex that is a monomeric single helix in solid state but a dimeric double helix in solution
Chowdhury, Shubhamoy; Iveson, Peter B.; Drew, Michael G. B.; Tocher, Derek A.; Datta, Dipankar; New Journal of Chemistry 27 (2003) 193–; doi:10.1039/b207057j

data_7050425
_publ_section_title
;
 A novel copper(i) complex that is a monomeric single helix in solid
 state but a dimeric double helix in solution
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              193
_journal_paper_doi               10.1039/b207057j
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C28.5 H25 Cl2 Cu N6 O4'
_chemical_formula_weight         649.65
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.32(3)
_cell_length_b                   20.70(3)
_cell_length_c                   18.71(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5899(17)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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    0.1648
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10667
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_type   'DIFABS (Walker and Stuart,1983)'
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2664
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         10667
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.2344
_refine_ls_R_factor_gt           0.0907
_refine_ls_shift/su_max          0.257
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w=1/[\s^2^(Fo^2^)+(0.1147P)^2^+0.0000P] where 
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.2517
_reflns_number_gt                4361
_reflns_number_total             10667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207057j.txt
_cod_data_source_block           1
_cod_original_cell_volume        5900(15)
_cod_original_sg_symbol_H-M      P21/a
_cod_original_formula_sum        'C28.5 H25 Cl2 Cu N6 O4 '
_cod_database_code               7050425