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_7230686
_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         'C14 H6 Cu N2 O8, 2(C3 H5 N2 S)'
_chemical_formula_sum            'C20 H16 Cu N6 O8 S2'
_chemical_formula_weight         596.08
_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             2014-04-11
_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                70.675(4)
_cell_angle_beta                 85.308(4)
_cell_angle_gamma                81.872(4)
_cell_formula_units_Z            1
_cell_length_a                   6.4091(3)
_cell_length_b                   8.0567(4)
_cell_length_c                   11.3265(5)
_cell_measurement_reflns_used    7687
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.1590
_cell_measurement_theta_min      4.1190
_cell_volume                     545.98(5)
_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
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
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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 0.999
_diffrn_measured_fraction_theta_max 0.993
_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      0.1386464000
_diffrn_orient_matrix_UB_12      -0.1799826000
_diffrn_orient_matrix_UB_13      0.0452825000
_diffrn_orient_matrix_UB_21      -0.0924003000
_diffrn_orient_matrix_UB_22      -0.0589246000
_diffrn_orient_matrix_UB_23      -0.0989801000
_diffrn_orient_matrix_UB_31      0.1768593000
_diffrn_orient_matrix_UB_32      0.0762173000
_diffrn_orient_matrix_UB_33      -0.0946383000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_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            10888
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.045
_diffrn_reflns_theta_min         4.139
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.789
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.881
_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            blue
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_description       rod
_exptl_crystal_F_000             303
_exptl_crystal_size_max          0.3004
_exptl_crystal_size_mid          0.1317
_exptl_crystal_size_min          0.0509
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0481P)^2^+0.5971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2151
_reflns_number_total             2253
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00573g2.cif
_cod_data_source_block           aht082
_cod_depositor_comments
'Adding full bibliography for 7230684--7230686.cif.'
_cod_database_code               7230686
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C10 H10 N4 O4 S1 Cu1'
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C5(H5), C3(H3), C10(H10), C4(H4)
;
_shelx_res_checksum              54077
_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'