Supramolecular assemblies of new pseudohalide end-to-end bridged copper(II) complex and molecular structural variety of penta and hexa-coordinted metal(II) complexes with hydrazido-based ligand
Singh, Yogendra; Patel, R.N.; Patel, S.K.; Jadeja, R.N.; Patel, A.K.; Patel, N.; Roy, H.; Bhagriya, P.; Singh, Rita; Butcher, R.J.; Jasinski, Jerry P.; Herrero, S.; Cortijo, M.; Inorganica Chimica Acta 503 (2020) 119371–; doi:10.1016/j.ica.2019.119371

data_1565303
_publ_section_title
;
 Supramolecular assemblies of new pseudohalide end-to-end bridged
 copper(II) complex and molecular structural variety of penta and
 hexa-coordinted metal(II) complexes with hydrazido-based ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119371
_journal_paper_doi               10.1016/j.ica.2019.119371
_journal_volume                  503
_journal_year                    2020
_chemical_formula_moiety         'C30 H24 Cu2 N8 O2 S2'
_chemical_formula_sum            'C30 H24 Cu2 N8 O2 S2'
_chemical_formula_weight         719.80
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_Int_Tables_number      61
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5879(5)
_cell_length_b                   7.0707(2)
_cell_length_c                   27.3859(9)
_cell_volume                     3018.40(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.9963
_diffrn_measured_fraction_theta_max 0.9888
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            21227
_diffrn_reflns_theta_full        67.5000
_diffrn_reflns_theta_max         71.61
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    3.391
_exptl_crystal_density_diffrn    1.5838
_exptl_crystal_F_000             1454.3497
_refine_diff_density_max         0.7587
_refine_diff_density_min         -0.3644
_refine_diff_density_rms         0.0934
_refine_ls_d_res_high            0.8124
_refine_ls_d_res_low             13.6929
_refine_ls_goodness_of_fit_ref   1.0988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0988
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.0206
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+2.5935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1101
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                2652
_reflns_number_total             2919
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            YS122Comp.4.cif
_cod_data_source_block           ys-222
_cod_database_code               1565303
_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,H,H,H) groups
2. Others
 Sof(H14d)=Sof(H14e)=Sof(H14f)=1-FVAR(1)
 Sof(H14a)=Sof(H14b)=Sof(H14c)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12)
3.b Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C14(H14d,H14e,H14f)
;
_olex2_submission_special_instructions 'No special instructions were received'