A new class of quadruplex DNA-binding nickel Schiff base complexes.
Pham, Son Q. T.; Assadawi, Nawal; Wells, Jadon; Sophocleous, Reece A.; Davis, Kimberley J.; Yu, Haibo; Sluyter, Ronald; Dillon, Carolyn T.; Kelso, Celine; Beck, Jennifer L.; Willis, Anthony C.; Richardson, Christopher; Ralph, Stephen F.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4843–4860; doi:10.1039/d0dt00319k

data_7703742
_publ_section_title
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 A new class of quadruplex DNA-binding nickel Schiff base complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4843
_journal_page_last               4860
_journal_paper_doi               10.1039/d0dt00319k
_journal_volume                  49
_journal_year                    2020
_chemical_compound_source        ' from U of Wollongong'
_chemical_formula_moiety         'C42 H48 N4 Ni O4'
_chemical_formula_sum            'C42 H48 N4 Ni O4'
_chemical_formula_weight         731.58
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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_block_doi                 10.5517/ccdc.csd.cc20996v
_audit_creation_date             17-03-06
_audit_creation_method           CRYSTALS_ver_14.40
_audit_update_record
;
2018-07-16 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.398(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6742(16)
_cell_length_b                   9.0717(8)
_cell_length_c                   26.436(3)
_cell_measurement_reflns_used    3091
_cell_measurement_temperature    150
_cell_measurement_theta_max      72
_cell_measurement_theta_min      3
_cell_volume                     3747.9(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2017)'
_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_environment      N~2~
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.074
_diffrn_reflns_av_sigmaI/netI    0.1506
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            24063
_diffrn_reflns_theta_full        68.629
_diffrn_reflns_theta_max         71.836
_diffrn_reflns_theta_min         4.219
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro version 1.171.38.46 (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9532
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7202
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.0061437
_refine_ls_shift/su_mean         0.0002418
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.307E+04 0.473E+04 0.307E+04 0.133E+04 357. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2019
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.2019
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                4277
_reflns_number_total             7203
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.37
_oxford_diffrn_Wilson_scale      0.11
_oxford_refine_ls_r_factor_ref   0.1307
_oxford_refine_ls_scale          3.56(5)
_oxford_reflns_number_all        7202
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title
'Z:\ral1710BSNQ\Tony_ral1710BSNQ_ At 12: 2 on'
_cod_data_source_file            d0dt00319k2.cif
_cod_data_source_block           ral1710BSNQ
_cod_depositor_comments
'Adding full bibliography for 7703742--7703750.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc  '
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7703742
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
CONT O(4,OCC) N(4,OCC) C(36,OCC) UNTIL C(42) 
CONT O(94,OCC) N(94,OCC) C(936,OCC) UNTIL C(942) 
EQUIV O(4,OCC) N(4,OCC) C(36,OCC) UNTIL C(42) 
CONT O(94,OCC) N(94,OCC) C(936,OCC) UNTIL C(942) 
WEIGHT -1 O(94,OCC) N(94,OCC) C(936,OCC) UNTIL C(942) 
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 ( 8,X'S) H( 81,X'S) H( 82,X'S) 
RIDE C ( 9,X'S) H( 91,X'S) H( 92,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 ( 17,X'S) H( 171,X'S) H( 172,X'S) 
RIDE C ( 18,X'S) H( 181,X'S) H( 182,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) 
RIDE C ( 21,X'S) H( 211,X'S) H( 212,X'S) 
RIDE C ( 22,X'S) H( 221,X'S) H( 222,X'S) 
RIDE C ( 23,X'S) H( 231,X'S) H( 232,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) 
RIDE C ( 31,X'S) H( 311,X'S) 
RIDE C ( 32,X'S) H( 321,X'S) 
RIDE C ( 33,X'S) H( 331,X'S) 
RIDE C ( 34,X'S) H( 341,X'S) 
RIDE C ( 35,X'S) H( 351,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 ( 936,X'S) H( 9361,X'S) H( 9362,X'S) 
RIDE C ( 937,X'S) H( 9371,X'S) H( 9372,X'S) 
RIDE C ( 938,X'S) H( 9381,X'S) H( 9382,X'S) 
RIDE C ( 939,X'S) H( 9391,X'S) H( 9392,X'S) 
RIDE C ( 940,X'S) H( 9401,X'S) H( 9402,X'S) 
RIDE C ( 941,X'S) H( 9411,X'S) H( 9412,X'S) 
RIDE C ( 942,X'S) H( 9421,X'S) H( 9422,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
DIST 0.0, .01 =  MEAN  C(14) TO O(4), C(14) TO O(94) 
DIST 0.0, .01 =  MEAN  O(4) TO C(36), O(94) TO C(936) 
DIST 0.0, .01 =  MEAN  C(36) TO C(37), C(936) TO C(937) 
DIST 1.45, .01 =    C(37) TO N(4), C(937) TO N(94) 
DIST 1.45, .01 =    N(4) TO C(38), N(94) TO C(938) 
DIST 1.54, .01 =    C(38) TO C(39), C(938) TO C(939) 
DIST 1.54, .01 =    C(39) TO C(40), C(939) TO C(940) 
DIST 1.54, .01 =    C(40) TO C(41), C(940) TO C(941) 
DIST 1.54, .01 =    C(41) TO C(42), C(941) TO C(942) 
DIST 1.45, .01 =    N(4) TO C(42), N(94) TO C(942) 
REM 
ANGLE 109, 2 = C(37) TO N(4) TO C(38) 
ANGLE 109, 2 = C(37) TO N(4) TO C(42) 
ANGLE 109, 2 = C(38) TO N(4) TO C(42) 
ANGLE 109, 2 = N(4) TO C(38) TO C(39) 
ANGLE 109, 2 = C(38) TO C(39) TO C(40) 
ANGLE 109, 2 = C(39) TO C(40) TO C(41) 
ANGLE 109, 2 = C(40) TO C(41) TO C(42) 
ANGLE 109, 2 = C(41) TO C(42) TO N(4) 
REM 
ANGLE 109, 2 = C(937) TO N(94) TO C(938) 
ANGLE 109, 2 = C(937) TO N(94) TO C(942) 
ANGLE 109, 2 = C(938) TO N(94) TO C(942) 
ANGLE 109, 2 = N(94) TO C(938) TO C(939) 
ANGLE 109, 2 = C(938) TO C(939) TO C(940) 
ANGLE 109, 2 = C(939) TO C(940) TO C(941) 
ANGLE 109, 2 = C(940) TO C(941) TO C(942) 
ANGLE 109, 2 = C(941) TO C(942) TO N(94) 
REM 
U(IJ) 0.0, .02 = C(38) TO C(938) 
U(IJ) 0.0, .02 = C(39) TO C(939) 
U(IJ) 0.0, .02 = C(40) TO C(940) 
U(IJ) 0.0, .02 = C(41) TO C(941) 
U(IJ) 0.0, .02 = C(42) TO C(942) 
REM 
U(IJ) 0.0, .02 = O(4) TO O(94) 
U(IJ) 0.0, .02 = C(36) TO C(936) 
U(IJ) 0.0, .02 = C(37) TO C(937) 
U(IJ) 0.0, .02 = N(4) TO N(94) 
REM 
U(IJ) 0.0, .01 = C(1) TO O(1) 
U(IJ) 0.0, .01 = C(1) TO C(2) 
U(IJ) 0.0, .01 = C(1) TO C(6) 
REM 
LIMIT C(40,X) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
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