Crystal structure of <i>catena</i>-poly[[[(2-ethoxypyrazine-κ<i>N</i>)copper(I)]-di-μ~2~-cyanido] [copper(I)-μ~2~-cyanido]]
Partsevska, Sofiia V.; Sirenko, Valerii Y.; Terebilenko, Kateryna V.; Malinkin, Sergey O.; Gural'skiy, Il'ya A.; Acta Crystallographica Section E 75 (2019) 1797–1800; doi:10.1107/S205698901901452X

data_2243165
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[[(2-ethoxypyrazine-\k<i>N</i>)copper(I)]-di-\m~2~-cyanido]
 [copper(I)-\m~2~-cyanido]]
;
_journal_coeditor_code           RZ5265
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1797
_journal_page_last               1800
_journal_paper_doi               10.1107/S205698901901452X
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cu (C N) (C6 H8 N2 O)] [Cu (C N)]'
_chemical_formula_moiety         'C8 H8 Cu2 N4 O'
_chemical_formula_sum            'C8 H8 Cu2 N4 O'
_chemical_formula_weight         303.26
_chemical_name_systematic
;
<i>catena</i>-Poly[[[(2-ethoxypyrazine-\k<i>N</i>)copper(I)]-di-\m~2~-cyanido]
[copper(I)-\m~2~-cyanido]]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 119.91(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.840(5)
_cell_length_b                   4.8300(10)
_cell_length_c                   18.620(4)
_cell_measurement_reflns_used    1229
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.790
_cell_measurement_theta_min      3.135
_cell_volume                     2092.3(10)
_computing_cell_refinement
;
APEX2 (Bruker, 2013)
;
_computing_data_collection
;
SAINT (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1132
_diffrn_reflns_av_unetI/netI     0.1085
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12437
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.924
_diffrn_reflns_theta_min         1.751
_exptl_absorpt_coefficient_mu    4.041
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.718
_refine_diff_density_min         -0.729
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.843
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0339P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                1396
_reflns_number_total             2498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5265sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2092.3(9)
_cod_database_code               2243165
_cod_database_fobs_code 2243165