Constructing two 1D coordination polymers and one mononuclear complex by pyrazine- and pyridinedicarboxylic acids under mild and sonochemical conditions: magnetic and CSD studies
Hassanpoor, Azam; Mirzaei, Masoud; Eshtiagh-Hosseini, Hossein; Majcher, Anna; CrystEngComm 20 (2018) 3711–; doi:10.1039/C8CE00573G

data_7230685
_publ_section_title
;
 Constructing two 1D coordination polymers and one mononuclear complex by
 pyrazine- and pyridinedicarboxylic acids under mild and sonochemical
 conditions: magnetic and CSD studies
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              3711
_journal_paper_doi               10.1039/C8CE00573G
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C10 H9 Cu N3 O5 S'
_chemical_formula_sum            'C10 H9 Cu N3 O5 S'
_chemical_formula_weight         346.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-04-10
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_audit_update_record
;
2017-05-22 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                107.729(5)
_cell_angle_beta                 97.995(4)
_cell_angle_gamma                97.962(4)
_cell_formula_units_Z            2
_cell_length_a                   6.6360(3)
_cell_length_b                   8.3292(5)
_cell_length_c                   11.6684(6)
_cell_measurement_reflns_used    5316
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.2670
_cell_measurement_theta_min      4.0210
_cell_volume                     597.05(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
  1 omega  -78.00   -4.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9534  117.0000   19.0000 74

  2 omega   28.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9534 -117.0000  -67.0000 60

  3 omega   57.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9534 -161.0000  140.0000 25

  4 omega  -76.00  -50.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000 -161.0000  140.0000 26

  5 omega  -68.00  -43.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  117.0000   19.0000 25

  6 omega   92.00  117.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  161.0000  170.0000 25

  7 omega   66.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -117.0000  -67.0000 50

  8 omega  114.00  139.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  117.0000   19.0000 25

  9 omega   92.00  122.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -161.0000  140.0000 30

 10 omega   26.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9534 -125.0000 -150.0000 71

 11 omega -125.00  -90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000  150.0000 35

 12 omega -121.00  -94.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000    0.0000 27

 13 omega -121.00  -80.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000   60.0000 41

 14 omega -123.00  -82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000  -60.0000 41

 15 omega -125.00 -100.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000 -180.0000 25

 16 omega -124.00  -80.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000 -150.0000 44

 17 omega  102.00  128.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000  -30.0000 26

 18 omega   37.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -30.0000 53

 19 omega   36.00   86.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000 -150.0000 50

 20 omega  135.00  175.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -120.0000 40

 21 omega   31.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -150.0000 58

 22 omega   92.00  132.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -120.0000 40

 23 omega   67.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   90.0000 54

 24 omega   58.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -60.0000 40

 25 omega   69.00  162.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000    0.0000 93

 26 omega   79.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -30.0000 28

 27 omega   40.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -150.0000 81

 28 omega   45.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000  -30.0000 39

 29 omega   38.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -30.0000 31

 30 omega   95.00  176.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000    0.0000 81

 31 omega   37.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   90.0000 66

 32 omega  113.00  150.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000  -90.0000 37

 33 omega  117.00  166.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000 -120.0000 49

 34 omega   54.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -90.0000 28

 35 omega   36.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   60.0000 53

 36 omega   11.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9534   77.0000  -60.0000 105

 37 omega   15.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9534   57.0000 -150.0000 97

 38 omega   15.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9534   57.0000   30.0000 97

 39 omega   15.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9534   57.0000   90.0000 97

 40 omega   87.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000  150.0000 91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0021130000
_diffrn_orient_matrix_UB_12      0.0197847000
_diffrn_orient_matrix_UB_13      -0.1268911000
_diffrn_orient_matrix_UB_21      0.0383141000
_diffrn_orient_matrix_UB_22      0.1967604000
_diffrn_orient_matrix_UB_23      0.0590415000
_diffrn_orient_matrix_UB_31      0.2357609000
_diffrn_orient_matrix_UB_32      0.0062838000
_diffrn_orient_matrix_UB_33      0.0190415000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6809
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.487
_diffrn_reflns_theta_min         4.053
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.483
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_description       block
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.2846
_exptl_crystal_size_mid          0.2013
_exptl_crystal_size_min          0.1924
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2461
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0319P)^2^+1.4824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0889
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2376
_reflns_number_total             2461
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00573g2.cif
_cod_data_source_block           aht072
_cod_depositor_comments
'Adding full bibliography for 7230684--7230686.cif.'
_cod_database_code               7230685
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C10 H10 N4 O4 Cu1'
_reflns_odcompleteness_completeness 99.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H3A,H3B} of N3
 At 1.5 times of:
  {H5A,H5B} of N3
2. Restrained distances
 O5-H5A = O5-H5B
 0.84 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10)
;
_shelx_res_checksum              95675
_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'