Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.
Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios; Acta crystallographica Section B, Structural science, crystal engineering and materials 80 (2024) 347–359; doi:10.1107/S2052520624005948

data_2023227
_publ_section_title
;
 Solvatomorphism in a series of copper(II) complexes with the
 5-phenylimidazole/perchlorate system as ligands.
;
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              347
_journal_page_last               359
_journal_paper_doi               10.1107/S2052520624005948
_journal_volume                  80
_journal_year                    2024
_chemical_formula_moiety         'C36 H32 Cl2 Cu N8 O8, 2(C4 H10 O)'
_chemical_formula_sum            'C44 H52 Cl2 Cu N8 O10'
_chemical_formula_weight         987.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                106.181(5)
_cell_angle_beta                 96.455(4)
_cell_angle_gamma                106.527(5)
_cell_formula_units_Z            1
_cell_length_a                   9.4157(5)
_cell_length_b                   9.9855(6)
_cell_length_c                   13.6726(7)
_cell_measurement_reflns_used    3159
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.0670
_cell_measurement_theta_min      4.8640
_cell_volume                     1157.64(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
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'PLATON v.270519 (Spek, 2009); MERCURY v.2020.3.0 (Macrae et al., 2020)'
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'WINGX v.2018.3 (Farrugia, 2012); OLEX2 v.1.3.0 (Dolomanov et al., 2009)'
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_computing_structure_solution
'SHELXT-2018/2 (Sheldrick, 2015); SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova with Atlas CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.986
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_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7216
_diffrn_reflns_point_group_measured_fraction_full 0.986
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_diffrn_reflns_theta_full        67.684
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             515
_exptl_crystal_size_max          0.16
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+2.4911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1564
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3607
_reflns_number_total             4229
_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 2023223--2023233.cif.'
_cod_database_code               2023227
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_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.712
_shelx_estimated_absorpt_t_max   0.821
_shelx_res_checksum              16849
_shelx_hkl_checksum              52018