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_7703745
_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         ' C29 H24 N2 Ni O4, 2(C2 H6 O S), H2 O '
_chemical_formula_sum            'C33 H38 N2 Ni O7 S2'
_chemical_formula_weight         697.52
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc20997w
_audit_creation_date             17-02-15
_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                90.9180(16)
_cell_angle_beta                 95.2472(16)
_cell_angle_gamma                94.9377(15)
_cell_formula_units_Z            2
_cell_length_a                   9.9443(2)
_cell_length_b                   10.8213(2)
_cell_length_c                   15.0907(3)
_cell_measurement_reflns_used    21373
_cell_measurement_temperature    150
_cell_measurement_theta_max      74
_cell_measurement_theta_min      3
_cell_volume                     1610.64(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2016)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2016)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2016)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.019
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32422
_diffrn_reflns_theta_full        73.838
_diffrn_reflns_theta_max         73.838
_diffrn_reflns_theta_min         2.941
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.504
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro version 1.171.38.43 (Rigaku Oxford Diffraction, 2016)
(Release 29 April 2016; compiled 27 May 2016,16:53)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             732.000
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.07
_refine_diff_density_min         -0.92
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6529
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.0025843
_refine_ls_shift/su_mean         0.0001025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 1.82P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0970
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.0970
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                6390
_reflns_number_total             6529
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.15
_oxford_diffrn_Wilson_scale      0.07
_oxford_refine_ls_r_factor_ref   0.0388
_oxford_refine_ls_scale          3.76(4)
_oxford_reflns_number_all        6529
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title
'Z:\ral1709ASNQ\Tony_ral1709ASNQ_ At 11:44 on'
_cod_data_source_file            d0dt00319k2.cif
_cod_data_source_block           ral1709ASNQ
_cod_depositor_comments
'Adding full bibliography for 7703742--7703750.cif.'
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7703745
_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, NI(1,U'S) UNTIL C(7) 
CONT C(8,U'S,OCC) UNTIL C(9) 
CONT C(10,U'S) UNTIL C(22)  C(23,U'S,OCC) 
CONT C(24,U'S) UNTIL C(33) C(98,U'S,OCC) UNTIL C(923) 
CONT H(1,X'S) UNTIL H(4) 
CONT S(91,U[ISO],OCC) S(1,OCC) 
EQUIV S(1,OCC) S(91,OCC) 
WEIGHT -1 S(91,OCC) 
EQUIV C(8,OCC) C(9,OCC) C(23,OCC) 
CONT  C(98,OCC) C(99,OCC) C(923,OCC) 
WEIGHT -1  C(98,OCC) C(99,OCC) C(923,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(8,X'S) H(81,X'S) 
RIDE C(9,X'S) H(91,X'S) H(92,X'S) 
RIDE C(23,X'S) H(231,X'S) H(232,X'S) H(233,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 ( 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(98,X'S) H(981,X'S) H(982,X'S) 
RIDE C(99,X'S) H(991,X'S) 
RIDE C(923,X'S) H(9231,X'S) H(9232,X'S) H(9233,X'S) 
RIDE C(30,X'S) H(301,X'S) H(302,X'S) H(303,X'S) 
RIDE C(31,X'S) H(311,X'S) H(312,X'S) H(313,X'S) 
RIDE C(32,X'S) H(321,X'S) H(322,X'S) H(323,X'S) 
RIDE C(33,X'S) H(331,X'S) H(332,X'S) H(333,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
DIST 0.0, .01 = MEAN N(1) TO C(8), N(1) TO C(98) 
DIST 0.0, .01 = MEAN N(2) TO C(9), N(2) TO C(99) 
DIST 0.0, .01 = MEAN C(8) TO C(9), C(98) TO C(99) 
DIST 0.0, .01 = MEAN C(8) TO C(23), C(99) TO C(923) 
REM 
U(IJ) 0.0, .02 = C(8) TO C(98) 
U(IJ) 0.0, .02 = C(9) TO C(99) 
U(IJ) 0.0, .02 = C(23) TO C(923) 
REM 
DIST 0.82, .02 = O(3) TO H(1) 
DIST 0.82, .02 = O(4) TO H(2) 
DIST 0.82, .02 = O(7) TO H(3) 
DIST 0.82, .02 = O(7) TO H(4) 
REM 
DIST 1.50, .02 = S(91) TO O(5) 
DIST 1.78, .02 = S(91) TO C(30), S(91) TO C(31) 
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
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