A fluorite isoreticular series of porous framework complexes with tetrahedral ligands: new opportunities for azolate PCPs
Boldog, Ishtvan; Domasevitch, Konstantin; Maclaren, Jana K.; Heering, Christian; Makhloufi, Gamall; Janiak, Christoph; CrystEngComm 16 (2014) 148–; doi:10.1039/c3ce42162g

data_7213546
_publ_section_title
;
 A fluorite isoreticular series of porous framework complexes with
 tetrahedral ligands: new opportunities for azolate PCPs
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              148
_journal_paper_doi               10.1039/c3ce42162g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
;
(Cu 2+)9, (Cl -)2, (C14 H12 N16 4-)4, (C3H7NO)9 
;
_chemical_formula_sum            'C83 H111 Cl2 Cu9 N73 O9'
_chemical_formula_weight         2918
_chemical_name_systematic
; 
 catena-(tetra(\m~8~-(5,5',5'',5'''-(adamantane-1,3,5,7-tetrayl)-
-tetrakistetrazolato))-
 -bis(\m~4~-chloro)-octa(N,N-dimethylformamide)-nona-copper(II), 
 dimethylformamide solvate
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.6421(19)
_cell_length_b                   18.6421(19)
_cell_length_c                   18.6421(19)
_cell_measurement_reflns_used    10301
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.3287
_cell_measurement_theta_min      4.1040
_cell_volume                     6478.6(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_structure_refinement  'SHELXL-86 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0053
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15168
_diffrn_reflns_theta_full        75.47
_diffrn_reflns_theta_max         75.47
_diffrn_reflns_theta_min         4.11
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.612
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88836
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             2974
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         391
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0629
_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^)+(0.1009P)^2^+75.1711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                382
_reflns_number_total             391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42162g.txt
_cod_data_source_block           Cu_AdTtH4
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               7213546