Exploring the effect of pressure on the crystal structure and caloric properties of the molecular ionic hybrid [(CH<sub>3</sub>)<sub>3</sub>NOH]<sub>2</sub>[CoCl<sub>4</sub>].
Dafonte-Rodríguez, Pedro; Delgado-Ferreiro, Ignacio; García-Ben, Javier; Ferradanes-Martínez, Angel; Gelpi, María; Walker, Julian; McMonagle, Charles James; Castro-García, Socorro; Señarís-Rodríguez, María Antonia; Bermúdez-García, Juan Manuel; Sánchez-Andújar, Manuel; Chemical communications (Cambridge, England) 60 (2024) 14065–14068; doi:10.1039/d4cc05125d

data_7133942
_publ_section_title
;
 Exploring the effect of pressure on the crystal structure and caloric
 properties of the molecular ionic hybrid
 [(CH<sub>3</sub>)<sub>3</sub>NOH]<sub>2</sub>[CoCl<sub>4</sub>].
;
_journal_issue                   95
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14065
_journal_page_last               14068
_journal_paper_doi               10.1039/d4cc05125d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'Cl4 Co, C6 N2 O2'
_chemical_formula_sum            'C6 Cl4 Co N2 O2'
_chemical_formula_weight         332.81
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-11
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-26 deposited with the CCDC.	2024-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2008(6)
_cell_length_b                   8.7001(4)
_cell_length_c                   15.4434(8)
_cell_measurement_reflns_used    9119
_cell_measurement_temperature    355.00
_cell_measurement_theta_max      19.122
_cell_measurement_theta_min      2.638
_cell_volume                     1639.29(14)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      355.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON-III C14'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25655
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        21.965
_diffrn_reflns_theta_max         21.965
_diffrn_reflns_theta_min         2.127
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.682
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.6353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0658 before and 0.0512 after correction.
The Ratio of minimum to maximum transmission is 0.8531.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.152
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.266
_refine_ls_extinction_coef       0.21(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.594
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.594
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.1140
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3177
_refine_ls_wR_factor_ref         0.3578
_reflns_Friedel_coverage         0.000
_reflns_number_gt                819
_reflns_number_total             1081
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05125d2.cif
_cod_data_source_block           23cgc013bt355k
_cod_depositor_comments
'Adding full bibliography for 7133941--7133942.cif.'
_cod_database_code               7133942
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.784
_shelx_estimated_absorpt_t_min   0.724
_olex2_refinement_description
;
1. Others
 Fixed Sof: C2(0.25) C1(0.5) C0(0.5) C5(0.5) O4(0.5) C10(0.5) C3(0.25)
 C4(0.25) C6(0.25)
;
_olex2_submission_special_instructions 'No special instructions were received'