Between single ion magnets and macromolecules: a polymer/transition metal-based semi-solid solution.
Majcher, Anna M.; Dąbczyński, Paweł; Marzec, Mateusz M.; Ceglarska, Magdalena; Rysz, Jakub; Bernasik, Andrzej; Ohkoshi, Shin-Ichi; Stefańczyk, Olaf; Chemical science 9 (2018) 7277–7286; doi:10.1039/c8sc02277a

data_1549765
_publ_section_title
;
 Between single ion magnets and macromolecules: a polymer/transition
 metal-based semi-solid solution.
;
_journal_issue                   36
_journal_name_full               'Chemical science'
_journal_page_first              7277
_journal_page_last               7286
_journal_paper_doi               10.1039/c8sc02277a
_journal_volume                  9
_journal_year                    2018
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C10 H10 Br2 Co N2'
_chemical_formula_sum            'C10 H10 Br2 Co N2'
_chemical_formula_weight         376.95
_chemical_name_systematic
;
Dibromo-bis(pyridine)-cobalt(II)
;
_chemical_properties_physical    Moisture-sensitive
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-12-14T18:08:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-12-15 deposited with the CCDC.
2018-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.878(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6842(10)
_cell_length_b                   18.1757(18)
_cell_length_c                   8.5209(8)
_cell_measurement_reflns_used    4671
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.24
_cell_measurement_wavelength     0.71075
_cell_volume                     1320.8(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6969
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.456
_diffrn_reflns_theta_min         2.638
_exptl_absorpt_coefficient_mu    7.32
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             724
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.25
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.25
_refine_ls_R_factor_all          0.1847
_refine_ls_R_factor_gt           0.1064
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0055P)^2^+2.8513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0
_reflns_number_gt                1845
_reflns_number_total             2987
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc02277a2.cif
_cod_data_source_block           1_Co(py)2Br2
_cod_depositor_comments
'Adding full bibliography for 1549765--1549766.cif.'
_cod_database_code               1549765
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C6(H6), C7(H7), C3(H3), C4(H4), C8(H8), C5(H5), C1(H1),
 C2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'