A Bioinspired Dinickel(II) Hydrolase: Solvent Vapor-Induced Hydrolysis of Carboxyesters under Ambient Conditions.
Barman, Suman K.; Lloret, Francesc; Mukherjee, Rabindranath; Inorganic chemistry 55 (2016) 12696–12706; doi:10.1021/acs.inorgchem.6b01895

data_4349081
_publ_section_title
;
 A Bioinspired Dinickel(II) Hydrolase: Solvent Vapor-Induced Hydrolysis of
 Carboxyesters under Ambient Conditions.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12696
_journal_page_last               12706
_journal_paper_doi               10.1021/acs.inorgchem.6b01895
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety    'C70 H96 Br4 N8 Ni5 O16, 2 (Cl O4 -), 2 (C4 H8 O2)'
_chemical_formula_sum            'C78 H112 Br4 Cl2 N8 Ni5 O28'
_chemical_formula_weight         2293.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                73.703(2)
_cell_angle_beta                 75.0560(10)
_cell_angle_gamma                82.8980(10)
_cell_formula_units_Z            1
_cell_length_a                   11.2988(6)
_cell_length_b                   13.0277(7)
_cell_length_c                   16.8757(9)
_cell_measurement_reflns_used    8537
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.294
_cell_volume                     2300.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'Bruker SAINT PLUS'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97(Altomare, et. al. 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16722
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.294
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.880
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1174
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8537
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+3.7153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6391
_reflns_number_total             8537
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01895_si_002.cif
_cod_data_source_block           shelx_(CCDC_1496674)
_cod_depositor_comments
;

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1146.92
_cod_original_formula_moiety         'C39 H56 Br2 Cl N4 Ni2.50 O14'
_cod_original_formula_units_Z            2
_cod_original_formula_sum        'C39 H56 Br2 Cl N4 Na0 Ni2.50 O14'
_cod_database_code               4349081
_shelxl_version_number           2014/6
_shelx_res_checksum              7993
_shelx_hkl_checksum              96060