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_4349084
_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         'C34 H49 Br2 Cl N4 Ni2 O11'
_chemical_formula_sum            'C34 H49 Br2 Cl N4 Ni2 O11'
_chemical_formula_weight         1002.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.752(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   11.691(5)
_cell_length_b                   16.065(5)
_cell_length_c                   21.410(5)
_cell_measurement_reflns_used    27820
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.420
_cell_measurement_theta_min      2.286
_cell_volume                     4021(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-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SIR97(Altomare, et. al. 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0664
_diffrn_reflns_av_unetI/netI     0.1232
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27820
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.420
_diffrn_reflns_theta_min         2.286
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.052
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.700
_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       block
_exptl_crystal_F_000             2048
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         10071
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0690P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1522
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4839
_reflns_number_total             10071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01895_si_002.cif
_cod_data_source_block           shelx_(CCDC_1496758)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4349084
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              61077
_shelx_hkl_checksum              11037