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_7032819
_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 Cl3 N7 O Zn2, 0.5(Cl4 Zn), 0.5(C3 H6 O), 2(H2 O)'
_chemical_formula_sum            'C27.5 H42 Cl5 N7 O3.5 Zn2.5'
_chemical_formula_weight         867.36
_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           SHELXL-97
_cell_angle_alpha                69.026(3)
_cell_angle_beta                 81.075(2)
_cell_angle_gamma                63.677(3)
_cell_formula_units_Z            4
_cell_length_a                   14.9174(4)
_cell_length_b                   15.4884(5)
_cell_length_c                   18.5245(5)
_cell_measurement_reflns_used    16033
_cell_measurement_temperature    173
_cell_measurement_theta_max      72.2889
_cell_measurement_theta_min      2.5524
_cell_volume                     3582.0(2)
_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 0.980
_diffrn_measured_fraction_theta_max 0.974
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29201
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         72.44
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    5.773
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.451
_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            Colourless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         13810
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0632P)^2^+1.4255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                11772
_reflns_number_total             13810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02910k2.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_original_formula_sum        'C27.50 H42 Cl5 N7 O3.50 Zn2.50'
_cod_database_code               7032819