Magnetic Switching in Vapochromic Oxalato-Bridged 2D Copper(II)-Pyrazole Compounds for Biogenic Amine Sensing
Marino, Nadia; Calatayud, María Luisa; Orts-Arroyo, Marta; Pascual-Álvarez, Alejandro; Moliner, Nicolás; Julve, Miguel; Lloret, Francesc; De Munno, Giovanni; Ruiz-García, Rafael; Castro, Isabel; Magnetochemistry 7 (2021) 65–; doi:10.3390/magnetochemistry7050065

data_1563176
_publ_section_title
;
 Magnetic Switching in Vapochromic Oxalato-Bridged 2D Copper(II)-Pyrazole
 Compounds for Biogenic Amine Sensing
;
_journal_issue                   5
_journal_name_full               Magnetochemistry
_journal_page_first              65
_journal_paper_doi               10.3390/magnetochemistry7050065
_journal_volume                  7
_journal_year                    2021
_chemical_formula_moiety         'C6 H6 Cu N2 O4, 1/3(H2 O)'
_chemical_formula_sum            'C6 H6.67 Cu N2 O4.33'
_chemical_formula_weight         239.67
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 94.670(3)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   9.9554(5)
_cell_length_b                   9.3037(4)
_cell_length_c                   25.2695(12)
_cell_measurement_reflns_used    4602
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      67.788
_cell_measurement_theta_min      6.534
_cell_volume                     2332.74(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL and Diamond software'
_computing_publication_material  'Bruker SHELXTL and Diamond software'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22317
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        65.054
_diffrn_reflns_theta_max         65.054
_diffrn_reflns_theta_min         4.456
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.949
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.6481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Light-blue-green
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_description       Laminar
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         3947
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0633P)^2^+7.8872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1422
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2956
_reflns_number_total             3947
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           isa341_newref
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Direct' was changed
to 'direct' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/MDPI/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_atom_sites_solution_secondary' value 'Difmap' was changed
to 'difmap' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/MDPI/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1563176
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.671
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              61559
_shelx_hkl_checksum              29978