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_7709944
_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 H32 Cu N4 O2 Se4'
_chemical_formula_sum            'C50 H32 Cu N4 O2 Se4'
_chemical_formula_weight         1100.220
_chemical_name_systematic        'Copper(II) Selenolate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_Int_Tables_number      56
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7882
_cell_length_b                   10.506
_cell_length_c                   19.8771
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    140.0
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.27
_cell_volume                     4341.175
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      140.0
_diffrn_measured_fraction_theta_full 0.9947
_diffrn_measured_fraction_theta_max 0.9931
_diffrn_measurement_device_type  Apex
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.9947
_diffrn_reflns_Laue_measured_fraction_max 0.9931
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            85969
_diffrn_reflns_point_group_measured_fraction_full 0.9947
_diffrn_reflns_point_group_measured_fraction_max 0.9931
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    3.903
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6224
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       needle
_exptl_crystal_F_000             2165.826
_exptl_crystal_preparation       'DCM:Hexane (1:3)'
_exptl_crystal_size_max          0.034
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.8990
_refine_diff_density_min         -0.4308
_refine_diff_density_rms         0.1131
_refine_ls_d_res_high            0.7798
_refine_ls_d_res_low             8.9665
_refine_ls_goodness_of_fit_ref   1.0461
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0461
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.0032
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+4.4193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0672
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              26
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                3882
_reflns_number_total             4764
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2dt00678b2.cif
_cod_data_source_block           F2_a
_cod_original_cell_volume        4341.175122
_cod_database_code               7709944
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00C(H00C), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V)
;
_olex2_submission_special_instructions 'No special instructions were received'