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_1549766
_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         'C14 H14 Br2 Co N2'
_chemical_formula_sum            'C14 H14 Br2 Co N2'
_chemical_formula_weight         429.02
_chemical_name_systematic
;
Dibromo-bis(4-vinylpyridine)-cobalt(II)
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-12-11T18:54:08-00:00
_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                 95.764(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1275(7)
_cell_length_b                   12.1835(8)
_cell_length_c                   14.8264(10)
_cell_measurement_reflns_used    7964
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.76
_cell_measurement_wavelength     0.71075
_cell_volume                     1640.4(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 1
_diffrn_measured_fraction_theta_max 0.999
_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  0.0449
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12807
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         2.762
_exptl_absorpt_coefficient_mu    5.906
_exptl_absorpt_correction_T_max  0.591
_exptl_absorpt_correction_T_min  0.358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             836
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0181P)^2^+2.0509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.075
_reflns_Friedel_coverage         0
_reflns_number_gt                1157
_reflns_number_total             1870
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc02277a2.cif
_cod_data_source_block           2_Co(4vpy)2Br2
_cod_depositor_comments
'Adding full bibliography for 1549765--1549766.cif.'
_cod_database_code               1549766
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=1-FVAR(1)
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C6A)=Sof(H6A)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C4(H4), C2(H2), C6B(H6B), C6A(H6A)
3.b X=CH2 refined with riding coordinates:
 C7B(H7BA,H7BB), C7A(H7AA,H7AB)
;
_olex2_submission_special_instructions 'No special instructions were received'