Effect of structure variations on the quadruplex DNA binding ability of nickel Schiff base complexes.
Davis, Kimberley J.; Assadawi, Nawal M. O.; Pham, Son Q. T.; Birrento, Monica L.; Richardson, Christopher; Beck, Jennifer L.; Willis, Anthony C.; Ralph, Stephen F.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 13573–13591; doi:10.1039/c8dt02727g

data_7047528
_publ_section_title
;
 Effect of structure variations on the quadruplex DNA binding ability of
 nickel Schiff base complexes.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13573
_journal_page_last               13591
_journal_paper_doi               10.1039/c8dt02727g
_journal_volume                  47
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_compound_source        ' from U of Wollongong'
_chemical_formula_moiety         'C20 H20 N2 Ni O4, 2(H2 O)'
_chemical_formula_sum            'C20 H24 N2 Ni O6'
_chemical_formula_weight         447.13
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             16-05-30
_audit_creation_method           CRYSTALS_ver_14.40
_audit_update_record
;
2018-04-19 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.1248(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1634(2)
_cell_length_b                   20.7999(3)
_cell_length_c                   8.9866(1)
_cell_measurement_reflns_used    15436
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      4
_cell_volume                     1933.02(6)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2015)'
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb 9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2008)'
_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      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21241
_diffrn_reflns_theta_full        27.637
_diffrn_reflns_theta_max         29.829
_diffrn_reflns_theta_min         3.538
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb 9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.427
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.45
_refine_ls_abs_structure_details 'Flack (1983), 2315 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.004(12)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4958
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.0044372
_refine_ls_shift/su_mean         0.0002618
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 2.65P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0555
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0555
_reflns_limit_h_max              13
_reflns_limit_h_min              -15
_reflns_limit_k_max              29
_reflns_limit_k_min              -29
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                4809
_reflns_number_total             4958
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.13
_oxford_diffrn_Wilson_scale      0.16
_oxford_refine_ls_r_factor_ref   0.0228
_oxford_refine_ls_scale          2.461(10)
_oxford_reflns_number_all        4958
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'Z:\ral1605X\Tony_ral1605X_data\r At 12:15 on'
_cod_data_source_file            c8dt02727g2.cif
_cod_data_source_block           ral1605X
_cod_depositor_comments
'Adding full bibliography for 7047528--7047535.cif.'
_cod_original_sg_symbol_H-M      'C 1 2 1 '
_cod_original_formula_sum        'C20 H24 N2 Ni1 O6'
_cod_database_code               7047528
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
CONT H(1,X'S) UNTIL H(6) 
CONT ENANTIO 
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) H   (  92,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) H   ( 102,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,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                                                                             
;