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_7709945
_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_moiety         'C50 H38 Cu N2 O2 Se4'
_chemical_formula_sum            'C50 H38 Cu N2 O2 Se4'
_chemical_formula_weight         1078.254
_chemical_name_systematic        'Copper(II) Selenolate'
_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
_audit_creation_date             2021-09-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-09-28 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                85.016(4)
_cell_angle_beta                 89.942(4)
_cell_angle_gamma                87.871(4)
_cell_formula_units_Z            2
_cell_length_a                   12.6205(12)
_cell_length_b                   12.9154(13)
_cell_length_c                   13.3929(13)
_cell_measurement_reflns_used    2392
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.64
_cell_volume                     2173.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.9912
_diffrn_measured_fraction_theta_max 0.9912
_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  0.0866
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.9912
_diffrn_reflns_Laue_measured_fraction_max 0.9912
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            105875
_diffrn_reflns_point_group_measured_fraction_full 0.9912
_diffrn_reflns_point_group_measured_fraction_max 0.9912
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    3.895
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5370
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_description       needle
_exptl_crystal_F_000             1066.908
_exptl_crystal_preparation       'DCM:Hexane (1:2)'
_exptl_crystal_size_max          0.051
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.8103
_refine_diff_density_min         -1.0789
_refine_diff_density_rms         0.1232
_refine_ls_d_res_high            0.7597
_refine_ls_d_res_low             7.7831
_refine_ls_goodness_of_fit_ref   1.0978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     532
_refine_ls_number_reflns         10289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0978
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+2.1860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                8302
_reflns_number_total             10289
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2dt00678b2.cif
_cod_data_source_block           f1_a
_cod_database_code               7709945
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C01C(H01c,H01d,H01e), C01M(H01o,H01p,H01q)
2.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00G(H00G), C00I(H00I), C00J(H00J), C00L(H00L), C00N(H00N),
 C00P(H00P), C00R(H00R), C00S(H00S), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C011(H011), C013(H013), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01D(H01f), C01E(H01g),
 C01F(H01h), C01G(H01i), C01H(H01j), C01I(H01k), C01J(H01l), C01K(H01m),
 C01L(H01n), C01N(H01r)
;
_olex2_submission_special_instructions 'No special instructions were received'