Syntheses of polypyridyl metal complexes and studies of their interaction with quadruplex DNA.
Stafford, Verity S.; Suntharalingam, Kogularamanan; Shivalingam, Arun; White, Andrew J. P.; Mann, David J.; Vilar, Ramon; Dalton transactions (Cambridge, England : 2003) 44 (2015) 3686–3700; doi:10.1039/c4dt02910k

data_7032820
_publ_section_title
;
 Syntheses of polypyridyl metal complexes and studies of their interaction
 with quadruplex DNA.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3686
_journal_page_last               3700
_journal_paper_doi               10.1039/c4dt02910k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C26 H35 Cu2 Cl3 N7 O, Cl, 6.5(H2 O)'
_chemical_formula_sum            'C26 H48 Cl4 Cu2 N7 O7.5'
_chemical_formula_weight         847.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 101.090(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.832(4)
_cell_length_b                   14.0405(8)
_cell_length_c                   13.7761(10)
_cell_measurement_reflns_used    4455
_cell_measurement_temperature    173
_cell_measurement_theta_max      72.5177
_cell_measurement_theta_min      2.3169
_cell_volume                     7370.8(10)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.2556
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24406
_diffrn_reflns_theta_full        72.67
_diffrn_reflns_theta_max         72.67
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.532
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) 
(compiled Aug  3 2011,13:03:54) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'platy needles'
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
 SQUEEZE suggested 659 e/cell = ca. 82.4 e/asu.
 The non-located presumed chloride anion accounts for 17e of this,
 leaving 65.4e for solvent.
 The recrystallisation solvents were acetone [(C3 H6 O) = 32e] and
 water [(H2 O) = 10e]
 Before SQUEEZE the solvent resembled a series of isolated sites, and so
 best fits to water molecules.
 6.5H2O = 65e, so this was used as the solvent present
 
 So, atom list low by Cl + 6.5(H2 O) = H13 O6.5 Cl
 and UNIT low by H104 O52 Cl8,
 i.e. C208 H280 N56 O8 Cl24 Cu16
;
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         7202
_refine_ls_number_restraints     503
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1359P)^2^+1.2030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2300
_refine_ls_wR_factor_ref         0.2702
_reflns_number_gt                4286
_reflns_number_total             7202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02910k2.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032818--7032820.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C26 H48 Cl4 Cu2 N7 O7.50'
_cod_database_code               7032820