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_7232423
_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 Cl2 Cu N6 O2'
_chemical_formula_sum            'C10 H10 Cl2 Cu N6 O2'
_chemical_formula_weight         380.69
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_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   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                76.315(3)
_cell_angle_beta                 89.743(3)
_cell_angle_gamma                85.572(3)
_cell_formula_units_Z            1
_cell_length_a                   3.6610(4)
_cell_length_b                   6.6260(7)
_cell_length_c                   13.7328(15)
_cell_measurement_reflns_used    5528
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.61
_cell_measurement_theta_min      3.05
_cell_volume                     322.67(6)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
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_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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_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10015
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.635
_diffrn_reflns_theta_min         3.054
_exptl_absorpt_coefficient_mu    2.120
_exptl_absorpt_correction_T_max  0.9281
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            green
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_exptl_crystal_description       needle
_exptl_crystal_F_000             191
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.406
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1628
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0716P)^2^+0.4447P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
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_reflns_number_total             1628
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00071b2.cif
_cod_data_source_block           pyrCuCl
_cod_depositor_comments
'Adding full bibliography for 7232418--7232424.cif.'
_cod_database_code               7232423
_shelx_estimated_absorpt_t_min   0.442
_shelx_estimated_absorpt_t_max   0.959
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_shelx_res_checksum              73293