Rational design of an unusual 2D-MOF based on Cu(i) and 4-hydroxypyrimidine-5-carbonitrile as linker with conductive capabilities: a theoretical approach based on high-pressure XRD.
García-Valdivia, Antonio A; Romero, Francisco J.; Cepeda, Javier; Morales, Diego P.; Casati, Nicola; Mota, Antonio J.; Zotti, Linda A.; Palacios, Juan J.; Choquesillo-Lazarte, Duane; F Salmerón, José; Rivadeneyra, Almudena; Rodríguez-Diéguez, Antonio; Chemical communications (Cambridge, England) 56 (2020) 9473–9476; doi:10.1039/d0cc03564e

data_7126861
_publ_section_title
;
 Rational design of an unusual 2D-MOF based on Cu(i) and
 4-hydroxypyrimidine-5-carbonitrile as linker with conductive
 capabilities: a theoretical approach based on high-pressure XRD.
;
_journal_issue                   66
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9473
_journal_page_last               9476
_journal_paper_doi               10.1039/d0cc03564e
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C5 H2 Cu N3 O'
_chemical_formula_weight         183.64
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-03-13T10:18:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-03-28 deposited with the CCDC.	2020-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   10.61(2)
_cell_length_c                   5.5058(12)
_cell_measurement_reflns_used    257
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.672
_cell_measurement_theta_min      3.389
_cell_volume                     464.3(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_environment      'collected in a Diamond Anvil Cell'
_diffrn_ambient_pressure         4200000
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.364
_diffrn_measured_fraction_theta_max 0.364
_diffrn_measurement_device_type
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.49276
_diffrn_reflns_av_R_equivalents  0.1022
_diffrn_reflns_av_unetI/netI     0.1187
_diffrn_reflns_Laue_measured_fraction_full 0.364
_diffrn_reflns_Laue_measured_fraction_max 0.364
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1114
_diffrn_reflns_point_group_measured_fraction_full 0.364
_diffrn_reflns_point_group_measured_fraction_max 0.364
_diffrn_reflns_theta_full        16.733
_diffrn_reflns_theta_max         16.733
_diffrn_reflns_theta_min         3.393
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    4.592
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.627
_exptl_crystal_description       prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0755P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                121
_reflns_number_total             160
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03564e2.cif
_cod_data_source_block           avg112_4p2_
_cod_depositor_comments
'Adding full bibliography for 7126858--7126861.cif.'
_cod_database_code               7126861
_shelx_res_checksum              28893
_shelx_hkl_checksum              92009