Effects of methyl groups in a pyrimidine-based flexible ligand on the formation of silver(i) coordination networks
Marchetti, Fabio; Pettinari, Riccardo; Di Nicola, Corrado; Pettinari, Claudio; Paul, Anup; Crispini, Alessandra; Giorno, Eugenia; Lelj, Francesco; Stoia, Sonia; Amati, Mario; New Journal of Chemistry 42 (2018) 13998–; doi:10.1039/C8NJ02823K

data_7057575
_publ_section_title
;
 Effects of methyl groups in a pyrimidine-based flexible ligand on the
 formation of silver(i) coordination networks
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13998
_journal_paper_doi               10.1039/C8NJ02823K
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C29 H30 Ag F3 N6 O2 S3, 0.5(H2 O)'
_chemical_formula_sum            'C29 H31 Ag F3 N6 O2.5 S3'
_chemical_formula_weight         764.65
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-09 deposited with the CCDC.
2018-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.308(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.058(4)
_cell_length_b                   11.420(2)
_cell_length_c                   15.067(3)
_cell_measurement_reflns_used    9506
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.59
_cell_measurement_theta_min      2.25
_cell_volume                     3395.6(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(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       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            55350
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.121
_diffrn_reflns_theta_max         24.121
_diffrn_reflns_theta_min         2.060
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.9593
_exptl_absorpt_correction_T_min  0.8560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5383
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0156P)^2^+14.0959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1221
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3329
_reflns_number_total             5383
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02823k2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7057574--7057575.cif.'
_cod_original_cell_volume        3395.7(12)
_cod_original_formula_sum        'C29 H31 Ag F3 N6 O2.50 S3'
_cod_database_code               7057575
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              41937