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_7033615
_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         'C28 H22 N2 Ni O4, 2(H2 O)'
_chemical_formula_sum            'C28 H26 N2 Ni O6'
_chemical_formula_weight         545.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             14-01-23
_audit_creation_method           CRYSTALS_ver_14.40
_audit_update_record
;
2014-08-01 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.0868(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3098(1)
_cell_length_b                   28.7045(6)
_cell_length_c                   10.4088(2)
_cell_measurement_reflns_used    117964
_cell_measurement_temperature    200
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     2482.35(8)
_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  0.067
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            35296
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         2.552
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.0023567
_refine_ls_shift/su_mean         0.0004775
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 2.49P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0933
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0933
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              34
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                3613
_reflns_number_total             4362
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.36
_oxford_diffrn_Wilson_scale      8.20
_oxford_refine_ls_r_factor_ref   0.0480
_oxford_refine_ls_scale          0.3833(4)
_oxford_reflns_number_all        4362
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title '7111529 ral1102'
_cod_data_source_file            c4dt02926g2.cif
_cod_data_source_block           ral1102_relabel2
_cod_depositor_comments
'Adding full bibliography for 7033613--7033615.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7033615
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
CONT H(511,X'S) UNTIL H(522) H(31,X'S) H(41,X'S) 
RIDE C   ( 2,X'S) H   (21,X'S) 
RIDE C   ( 4,X'S) H   (42,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) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;