Synthesis of Ni(II) and Zn(II) complexes of pyrrolyl dipyrrins and their biomimetic role in catalyzing the hydrolysis of the phospho-ester bond.
Chauhan, Pinky; Sarkar, Abani; Ravikanth, Mangalampalli; Dalton transactions (Cambridge, England : 2003) 55 (2026) 1349–1359; doi:10.1039/d5dt02700d

data_7720559
_publ_section_title
;
 Synthesis of Ni(II) and Zn(II) complexes of pyrrolyl dipyrrins and their
 biomimetic role in catalyzing the hydrolysis of the phospho-ester bond.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1349
_journal_page_last               1359
_journal_paper_doi               10.1039/d5dt02700d
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C21 H17 N3 Ni O2'
_chemical_formula_sum            'C21 H17 N3 Ni O2'
_chemical_formula_weight         403.089
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-04-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-04-27 deposited with the CCDC.	2025-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                74.579(19)
_cell_angle_beta                 74.53(2)
_cell_angle_gamma                65.03(2)
_cell_formula_units_Z            2
_cell_length_a                   8.447(8)
_cell_length_b                   8.757(8)
_cell_length_c                   13.826(12)
_cell_measurement_reflns_used    3252
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      23.82
_cell_measurement_theta_min      2.61
_cell_volume                     879.7(14)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.9942
_diffrn_measured_fraction_theta_max 0.9942
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2295
_diffrn_reflns_av_unetI/netI     0.1387
_diffrn_reflns_Laue_measured_fraction_full 0.9942
_diffrn_reflns_Laue_measured_fraction_max 0.9942
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27887
_diffrn_reflns_point_group_measured_fraction_full 0.9942
_diffrn_reflns_point_group_measured_fraction_max 0.9942
_diffrn_reflns_theta_full        24.9951
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.7377
_exptl_absorpt_correction_T_min  0.4450
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1647 before and 0.1265 after correction.
The Ratio of minimum to maximum transmission is 0.6032.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       needle
_exptl_crystal_F_000             418.988
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.8908
_refine_diff_density_min         -0.8449
_refine_diff_density_rms         0.1702
_refine_ls_d_res_high            0.8410
_refine_ls_d_res_low             7.8153
_refine_ls_extinction_coef       0.053(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0306
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    31
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0306
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          -0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1174P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.2227
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -9
_reflns_limit_k_max              10
_reflns_limit_k_min              -9
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                1919
_reflns_number_total             3074
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02700d2.cif
_cod_data_source_block           MR_KCB_22R_0m_a
_cod_database_code               7720559
_olex2_refinement_description
;
1.a Rotating group:
 O2(H2a,H2b)
1.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C18(H18), C19(H19), C21(H21)
1.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c)
;
_olex2_submission_special_instructions 'No special instructions were received'