Crystallization and structural properties of a family of isotopological 3D-networks: the case of a 4,4′-bipy ligand‒M2+ triflate system
Rizzato, Silvia; Moret, Massimo; Beghi, Fabio; Lo Presti, Leonardo; CrystEngComm 20 (2018) 3784–; doi:10.1039/C8CE00653A

data_7230729
_publ_section_title
;
 Crystallization and structural properties of a family of isotopological
 3D-networks: the case of a 4,4&#x2032;-bipy ligand--M2+ triflate system
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              3784
_journal_paper_doi               10.1039/C8CE00653A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C22 H16 Cu F6 N4 O6 S2, C4 H8 O, 2(H2 O)'
_chemical_formula_sum            'C26 H28 Cu F6 N4 O9 S2'
_chemical_formula_weight         782.19
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-03-29 deposited with the CCDC.
2018-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   28.576(2)
_cell_length_b                   28.576(2)
_cell_length_c                   17.9860(10)
_cell_measurement_reflns_used    9632
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      2.5
_cell_volume                     14687.1(17)
_computing_molecular_graphics
'VESTA 3: K. Momma and F. Izumi, J. Appl. Crystallogr.(2011),44,127'
_computing_publication_material
'WinGX: Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838'
_computing_structure_refinement
'SHELX: Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122'
_computing_structure_solution
'SIR 2014: C. Giacovazzo et all., J. Appl. Cryst.(2015) 48, 306'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 CCD_plate
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker smart apex ccd diffractometer'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64915
_diffrn_reflns_theta_full        24.83
_diffrn_reflns_theta_max         24.83
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs 2.01 (Bruker AXS, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'polyhedral block'
_exptl_crystal_F_000             6384
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3174
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1318P)^2^+96.3987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2183
_refine_ls_wR_factor_ref         0.2233
_reflns_number_gt                2871
_reflns_number_total             3174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce00653a2.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 7230729--7230734.cif.
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_cod_original_sg_symbol_H-M      'I 41/acd'
_cod_database_code               7230729