Synthesis and characterisation of nickel Schiff base complexes containing the meso-1,2-diphenylethylenediamine moiety: selective interactions with a tetramolecular DNA quadruplex.
Davis, Kimberley J.; Richardson, Christopher; Beck, Jennifer L.; Knowles, Brett M.; Guédin, Aurore; Mergny, Jean-Louis; Willis, Anthony C.; Ralph, Stephen F.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 3136–3150; doi:10.1039/c4dt02926g

data_7033613
_publ_section_title
;
 Synthesis and characterisation of nickel Schiff base complexes containing
 the meso-1,2-diphenylethylenediamine moiety: selective interactions with
 a tetramolecular DNA quadruplex.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3136
_journal_page_last               3150
_journal_paper_doi               10.1039/c4dt02926g
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        ' from U of Wollongong'
_chemical_formula_moiety         'C42 H48 N4 Ni O4, C2 H6 O S'
_chemical_formula_sum            'C44 H54 N4 Ni O5 S'
_chemical_formula_weight         809.71
_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
_audit_creation_date             12-09-14
_audit_creation_method           CRYSTALS_ver_14.11
_audit_update_record
;
2014-08-01 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.4699(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.9069(3)
_cell_length_b                   15.0731(2)
_cell_length_c                   20.8035(2)
_cell_measurement_reflns_used    53359
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3
_cell_volume                     8148.40(17)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            89506
_diffrn_reflns_theta_full        27.481
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.564
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.33
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9815
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         9323
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.0138235
_refine_ls_shift/su_mean         0.0008230
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.05P)^2^ +12.69P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1121
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1121
_reflns_limit_h_max              33
_reflns_limit_h_min              -41
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                7886
_reflns_number_total             9323
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.51
_oxford_diffrn_Wilson_scale      17.22
_oxford_refine_ls_r_factor_ref   0.0497
_oxford_refine_ls_scale          0.2764(2)
_oxford_reflns_number_all        9323
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title '9131637 ral1108aslow'
_cod_data_source_file            c4dt02926g2.cif
_cod_data_source_block           ral1108a
_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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033613--7033615.cif.
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               7033613
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, NI(1,U'S) S(1,OCC,U'S) UNTIL S(2) 
CONT O(1,U'S) UNTIL O(4) N(1,U'S) UNTIL C(42) 
CONT O(101,U'S,OCC) C(102,U'S,OCC) UNTIL C(202) O(203,U'S,OCC) 
EQUIV S(1,OCC) S(2,OCC) O(101,OCC) C(102,OCC) UNTIL C(202) O(203,OCC) 
WEIGHT -1 S(2,OCC) C(201,OCC) UNTIL C(202) O(203,OCC) 
RIDE C ( 2,X'S) H( 21,X'S) 
RIDE C ( 4,X'S) H( 41,X'S) 
RIDE C ( 5,X'S) H( 51,X'S) 
RIDE C ( 7,X'S) H( 71,X'S) 
RIDE C ( 8,X'S) H( 81,X'S) 
RIDE C ( 9,X'S) H( 91,X'S) 
RIDE C ( 10,X'S) H( 101,X'S) 
RIDE C ( 12,X'S) H( 121,X'S) 
RIDE C ( 13,X'S) H( 131,X'S) 
RIDE C ( 15,X'S) H( 151,X'S) 
RIDE C ( 18,X'S) H( 181,X'S) 
RIDE C ( 19,X'S) H( 191,X'S) 
RIDE C ( 20,X'S) H( 201,X'S) 
RIDE C ( 21,X'S) H( 211,X'S) 
RIDE C ( 22,X'S) H( 221,X'S) 
RIDE C ( 24,X'S) H( 241,X'S) 
RIDE C ( 25,X'S) H( 251,X'S) 
RIDE C ( 26,X'S) H( 261,X'S) 
RIDE C ( 27,X'S) H( 271,X'S) 
RIDE C ( 28,X'S) H( 281,X'S) 
RIDE C ( 29,X'S) H( 291,X'S) H( 292,X'S) 
RIDE C ( 30,X'S) H( 301,X'S) H( 302,X'S) 
RIDE C ( 31,X'S) H( 311,X'S) H( 312,X'S) 
RIDE C ( 32,X'S) H( 321,X'S) H( 322,X'S) 
RIDE C ( 33,X'S) H( 331,X'S) H( 332,X'S) 
RIDE C ( 34,X'S) H( 341,X'S) H( 342,X'S) 
RIDE C ( 35,X'S) H( 351,X'S) H( 352,X'S) 
RIDE C ( 36,X'S) H( 361,X'S) H( 362,X'S) 
RIDE C ( 37,X'S) H( 371,X'S) H( 372,X'S) 
RIDE C ( 38,X'S) H( 381,X'S) H( 382,X'S) 
RIDE C ( 39,X'S) H( 391,X'S) H( 392,X'S) 
RIDE C ( 40,X'S) H( 401,X'S) H( 402,X'S) 
RIDE C ( 41,X'S) H( 411,X'S) H( 412,X'S) 
RIDE C ( 42,X'S) H( 421,X'S) H( 422,X'S) 
RIDE C(102,X'S) H(1021,X'S) H(1022,X'S) H(1023,X'S) 
RIDE C(103,X'S) H(1031,X'S) H(1032,X'S) H(1033,X'S) 
RIDE C(201,X'S) H(2011,X'S) H(2012,X'S) H(2013,X'S) 
RIDE C(202,X'S) H(2021,X'S) H(2022,X'S) H(2023,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
REM 
DIST 1.70, .02 = S(1) TO O(101) 
DIST 1.80, .02 = S(1) TO C(102), S(1) TO C(103) 
ANGLE 100, 2. = C(102) TO S(1) TO C(103) 
ANGLE 103, 2. = O(101) TO S(1) TO C(102), O(101) TO S(1) TO C(103) 
REM 
DIST 1.70, .02 = S(2) TO O(203) 
DIST 1.80, .02 = S(2) TO C(202), S(2) TO C(201) 
ANGLE 100, 2. = C(202) TO S(2) TO C(201) 
ANGLE 103, 2. = C(201) TO S(2) TO O(203), C(202) TO S(2) TO O(203) 
REM 
VIBR 0.0, .01 = S(1) TO O(101), S(1) TO C(102) 
VIBR 0.0, .01 = S(2) TO C(201), S(2) TO C(202), S(2) TO O(203) 
U(IJ) 0.0, .02 = O(101) TO C(201), C(102) TO C(202) 
U(IJ) 0.0, .005 =  C(103) TO O(203) 
U(IJ) 0.0, .03 = S(1) TO C(103) 
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;