High-temperature reversible phase transitions and exceptional dielectric anomalies in cobalt(ii) based ionic crystals: [Me<sub>3</sub>NCH<sub>2</sub>X]<sub>2</sub>[CoX<sub>4</sub>] (X = Cl and Br).
Hua, Xiu-Ni; Huang, Chao-Ran; Gao, Ji-Xing; Lu, Yang; Chen, Xiao-Gang; Liao, Wei-Qiang; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6218–6224; doi:10.1039/c8dt00786a

data_7045971
_publ_section_title
;
 High-temperature reversible phase transitions and exceptional dielectric
 anomalies in cobalt(ii) based ionic crystals:
 [Me<sub>3</sub>NCH<sub>2</sub>X]<sub>2</sub>[CoX<sub>4</sub>] (X = Cl and
 Br).
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6218
_journal_page_last               6224
_journal_paper_doi               10.1039/c8dt00786a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '2(C4 H11 Br N), Br4 Co'
_chemical_formula_sum            'C8 H22 Br6 Co N2'
_chemical_formula_weight         684.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-10 deposited with the CCDC.
2018-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.438(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4935(8)
_cell_length_b                   17.3888(13)
_cell_length_c                   12.4983(8)
_cell_measurement_reflns_used    5070
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4623
_cell_measurement_theta_min      1.6323
_cell_volume                     2059.5(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12747
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.149
_exptl_absorpt_coefficient_mu    12.460
_exptl_absorpt_correction_T_max  0.083
_exptl_absorpt_correction_T_min  0.021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    2.208
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.129
_refine_diff_density_min         -1.556
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       0.0086(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         3677
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.1135
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1312P)^2^+44.2641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2783
_refine_ls_wR_factor_ref         0.3115
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2421
_reflns_number_total             3733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00786a2.cif
_cod_data_source_block           Br-293K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045968--7045971.cif.
;
_cod_database_code               7045971
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.021
_shelx_estimated_absorpt_t_max   0.083
_shelx_res_checksum              67369