Synthesis and crystal structure of poly[[μ-chlorido-μ-(2,3-dimethylpyrazine)-copper(I)] ethanol hemisolvate], which shows a new isomeric CuCl(2,3-dimethylpyrazine) network
Näther, Christian; Jess, Inke; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024009174

data_2023257
_publ_section_title
;
 Synthesis and crystal structure of
 poly[[\m-chlorido-\m-(2,3-dimethylpyrazine)-copper(I)] ethanol
 hemisolvate], which shows a new isomeric CuCl(2,3-dimethylpyrazine)
 network
;
_journal_coeditor_code           NX2014
_journal_issue                   10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024009174
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Cu Cl (C6 H8 N2)], 0.5C2 H6 O'
_chemical_formula_moiety         'C6 H8 Cl Cu N2, 0.5(C2 H6 O)'
_chemical_formula_sum            'C7 H11 Cl Cu N2 O0.5'
_chemical_formula_weight         230.17
_chemical_name_systematic
;
Poly[[\m-chlorido-\m-(2,3-dimethylpyrazine)-copper(I)] ethanol hemisolvate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.253(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.0557(5)
_cell_length_b                   14.5923(8)
_cell_length_c                   17.4171(13)
_cell_measurement_reflns_used    4230
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.085
_cell_measurement_theta_min      2.340
_cell_volume                     1791.9(2)
_computing_cell_refinement
;
X-Area (Stoe, 2008)
;
_computing_data_collection
;
X-Area (Stoe, 2008)
;
_computing_data_reduction
;
X-Area (Stoe, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999) and XP in <i>SHELXTL-PC</i> (Sheldrick,
2008)
;
_computing_publication_material
;
Publcif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/4</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      170.15
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16726
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.085
_diffrn_reflns_theta_min         2.340
_exptl_absorpt_coefficient_mu    2.679
_exptl_absorpt_correction_T_max  0.7288
_exptl_absorpt_correction_T_min  0.6031
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-Shape and X-Red 32; Stoe, 2008)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.666
_refine_ls_extinction_coef       0.0066(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4230
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+0.2650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                3278
_reflns_number_total             4230
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nx2014.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C7 H11 Cl Cu N2 O0.50'
_cod_database_code               2023257
_shelx_hkl_checksum              3029
_shelx_res_checksum              67359