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_7232420
_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         'C12 H12 Br2 Cu N4 O2'
_chemical_formula_sum            'C12 H12 Br2 Cu N4 O2'
_chemical_formula_weight         467.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-12-12 deposited with the CCDC.    2019-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.190(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8846(7)
_cell_length_b                   23.760(5)
_cell_length_c                   7.9582(13)
_cell_measurement_reflns_used    9645
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.71
_cell_volume                     730.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
 ORTEP-3 for Windows (Farrugia, 1997), POV-RAY (Cason, 2004),
 Mercury (Macrae <i>et al</i>., 2008)
;
_computing_publication_material  'SHELXL-2014, PLATON (Spek, 2009)'
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_computing_structure_solution    'SHELXTS (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6275
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.229
_diffrn_reflns_theta_min         2.713
_exptl_absorpt_coefficient_mu    6.975
_exptl_absorpt_correction_T_max  0.862048
_exptl_absorpt_correction_T_min  0.655500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_description       needle
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0137P)^2^+3.5169P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1423
_reflns_number_total             1603
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00071b2.cif
_cod_data_source_block           inicCuBra
_cod_depositor_comments
'Adding full bibliography for 7232418--7232424.cif.'
_cod_database_code               7232420
_shelx_estimated_absorpt_t_min   0.223
_shelx_estimated_absorpt_t_max   0.856
_shelxl_version_number           2013-2
_shelx_res_checksum              59918