Design of Coordination Polymers based on combinations of 1,2-diphenylethane-1,2-diyl diisonicotinate with Cu(II), Zn(II), Cd(II) and Co(II)
Zazouli, Sofia; Kyritsakas, Nathalie; Bulach, Veronique; Ferlay, Sylvie; Jouaiti, Abdelaziz; CrystEngComm  (2022) –; doi:10.1039/D2CE01001A

data_7245635
_publ_section_title
;
 Design of Coordination Polymers based on combinations of
 1,2-diphenylethane-1,2-diyl diisonicotinate with Cu(II), Zn(II), Cd(II)
 and Co(II)
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01001A
_journal_year                    2022
_chemical_formula_moiety         'C36 H22 Cu F12 N2 O8'
_chemical_formula_sum            'C36 H22 Cu F12 N2 O8'
_chemical_formula_weight         902.09
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-06
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_audit_update_record
;
2022-07-13 deposited with the CCDC.	2022-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.481(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.7973(8)
_cell_length_b                   9.4225(6)
_cell_length_c                   14.4229(8)
_cell_measurement_reflns_used    4615
_cell_measurement_temperature    175
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.59
_cell_volume                     1859.09(19)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      175
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.952
_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  0.0585
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18795
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.103
_diffrn_reflns_theta_min         1.921
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             906
_exptl_crystal_recrystallization_method
'Slow diffusion of Cu(Hfac)2.H2O/EtOH into a solution of the lignad in CHCl3'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5221
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0599P)^2^+1.4529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1425
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3687
_reflns_number_total             5221
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01001a1.cif
_cod_data_source_block           e5074a
_cod_database_code               7245635
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.966
_shelx_estimated_absorpt_t_min   0.966
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F4-C18 \\sim F4A-C18
 with sigma of 0.02
 F6-C18 \\sim F6A-C18
 with sigma of 0.02
 F5-C18 \\sim F5A-C18
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F4 \\sim F5 \\sim F6 \\sim C18: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(C7) = Uanis(C8)
4. Others
 Sof(F6A)=Sof(F5A)=Sof(F4A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C7(H7)
5.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11),
 C12(H12), C16(H16)
;
_shelx_res_checksum              95126
_olex2_submission_original_sample_id e5074
_olex2_submission_special_instructions 'No special instructions were received'