Heterometallic Coordination Polymer Gels Supported by 2,4,6-Tris(pyrazol-1-yl)-1,3,5-triazine.
Berdiell, Izar Capel; Kulak, Alexander N.; Warriner, Stuart L.; Halcrow, Malcolm A.; ACS omega 3 (2018) 18466–18474; doi:10.1021/acsomega.8b02508

data_4516163
_publ_section_title
;
 Heterometallic Coordination Polymer Gels Supported by
 2,4,6-Tris(pyrazol-1-yl)-1,3,5-triazine.
;
_journal_issue                   12
_journal_name_full               'ACS omega'
_journal_page_first              18466
_journal_page_last               18474
_journal_paper_doi               10.1021/acsomega.8b02508
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         'C48 H37 Cu2 N36 O, 3(B F4), 6.25(C H3 N O2)'
_chemical_formula_sum            'C54.25 H55.75 B3 Cu2 F12 N42.25 O13.5'
_chemical_formula_weight         1903.17
_chemical_name_systematic
; 
[2,4-Di(pyrazol-1-yl)-6-hydroxy-1,3,5-triazinate]-tris[2,4,6-tri-
(pyrazol-1-yl)-1,3,5-triazine][1H-pyrazole]dicopper(II) 
tri(tetrafluoroborate) nitromethane (7/6.25) solvate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.562(8)
_cell_angle_beta                 91.665(6)
_cell_angle_gamma                106.956(6)
_cell_formula_units_Z            2
_cell_length_a                   12.3764(7)
_cell_length_b                   16.8545(14)
_cell_length_c                   21.0272(19)
_cell_measurement_reflns_used    20456
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.62
_cell_measurement_theta_min      4.10
_cell_volume                     3966.9(6)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33988
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         74.20
_diffrn_reflns_theta_min         3.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.682
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.674
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1131
_refine_ls_number_reflns         15025
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1357P)^2^+8.3328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2185
_reflns_number_gt                13303
_reflns_number_total             15025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ao8b02508_si_002.cif
_cod_data_source_block           ic1-55cu
_cod_original_cell_volume        3966.9(5)
_cod_original_formula_sum        'C54.25 H55.75 B3 Cu2 F12 N42.25 O13.50'
_cod_database_code               4516163