Isolation of Monomeric Copper(II) Phenolate Selenoether Complexes using Chelating ortho-Bisphenylselenide-phenolate Ligands and Their Electrocatalytic Hydrogen Gas Evolution Activity
Upadhyay, Aditya; Meena, Harshita; Jha, Raushan Kumar; Kanika, Kanika; Kumar, Sangit; Dalton Transactions  (2022) –; doi:10.1039/D2DT00678B

data_7709943
_publ_section_title
;
 Isolation of Monomeric Copper(II) Phenolate Selenoether Complexes using
 Chelating ortho-Bisphenylselenide-phenolate Ligands and Their
 Electrocatalytic Hydrogen Gas Evolution Activity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00678B
_journal_year                    2022
_chemical_formula_sum            'C50 H33 Cu N2 O4 Se4'
_chemical_formula_weight         1105.16
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-28 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                95.014(4)
_cell_angle_beta                 90.846(5)
_cell_angle_gamma                92.024(4)
_cell_formula_units_Z            2
_cell_length_a                   12.7004(15)
_cell_length_b                   12.8883(18)
_cell_length_c                   13.2533(17)
_cell_measurement_reflns_used    2392
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.64
_cell_volume                     2159.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1251
_diffrn_reflns_av_unetI/netI     0.2006
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24989
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.091
_diffrn_reflns_theta_min         2.636
_exptl_absorpt_coefficient_mu    3.926
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.3545
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_description       needle
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.026
_refine_diff_density_max         1.372
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         12048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1563
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0541P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.2054
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6448
_reflns_number_total             12048
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00678b2.cif
_cod_data_source_block           shelx
_cod_database_code               7709943
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.3545
_shelx_estimated_absorpt_t_max   0.7460
_shelx_res_checksum              33462