Halide-bi-bridged polymers of amide substituted pyridines and -pyrazines: polymorphism, structures, thermal stability and magnetism
Hearne, Neil; Turnbull, Mark M.; Landee, Christopher P.; van der Merwe, Elizabet M.; Rademeyer, Melanie; CrystEngComm 21 (2019) 1910–; doi:10.1039/C9CE00071B

data_7232421
_publ_section_title
;
 Halide-bi-bridged polymers of amide substituted pyridines and -pyrazines:
 polymorphism, structures, thermal stability and magnetism
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1910
_journal_paper_doi               10.1039/C9CE00071B
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C10 H10 Br2 Cu N6 O2'
_chemical_formula_sum            'C10 H10 Br2 Cu N6 O2'
_chemical_formula_weight         469.60
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-12 deposited with the CCDC.    2019-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                104.357(6)
_cell_angle_beta                 90.019(8)
_cell_angle_gamma                92.757(6)
_cell_formula_units_Z            1
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_cell_length_b                   6.8449(14)
_cell_length_c                   13.710(3)
_cell_measurement_reflns_used    6376
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      3.07
_cell_volume                     344.77(12)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
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_computing_publication_material
;
 ORTEP-3 for Windows (Farrugia, 1997), POV-RAY (Cason, 2004),
 Mercury (Macrae <i>et al</i>., 2008)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2935
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.145
_diffrn_reflns_theta_min         3.068
_exptl_absorpt_coefficient_mu    7.392
_exptl_absorpt_correction_T_max  0.837164
_exptl_absorpt_correction_T_min  0.647569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    2.262
_exptl_crystal_description       needle
_exptl_crystal_F_000             227
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0229P)^2^+1.2777P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2553
_reflns_number_total             2935
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00071b2.cif
_cod_data_source_block           pyrCuBr
_cod_depositor_comments
'Adding full bibliography for 7232418--7232424.cif.'
_cod_original_cell_volume        344.76(12)
_cod_database_code               7232421
_shelx_shelxl_version_number     2014/7
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_shelx_res_checksum              10812