1,3,5,7-Tetrakis(tetrazol-5-yl)-adamantane: the smallest tetrahedral tetrazole-functionalized ligand and its complexes formed by reaction with anhydrous M(ii)Cl2 (M = Mn, Cu, Zn, Cd).
Boldog, Ishtvan; Domasevitch, Konstantin V.; Sanchiz, Joaquín; Mayer, Peter; Janiak, Christoph; Dalton transactions (Cambridge, England : 2003) 43 (2014) 12590–12605; doi:10.1039/c4dt01022a

data_7031453
_publ_section_title
;
 1,3,5,7-Tetrakis(tetrazol-5-yl)-adamantane: the smallest tetrahedral
 tetrazole-functionalized ligand and its complexes formed by reaction with
 anhydrous M(ii)Cl2 (M = Mn, Cu, Zn, Cd).
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12590
_journal_page_last               12605
_journal_paper_doi               10.1039/c4dt01022a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'(Cd 2+)4, (Cl -)4, (C14 H12 N16 4-), 8(C3 H7 N O)'
_chemical_formula_sum            'C38 H68 Cd4 Cl4 N24 O8'
_chemical_formula_weight         1580.56
_chemical_name_systematic
;
poly[[heptakis-(N,N-dimethylformamide)(\m~10~-
1,3,5,7-tetrakis(5-tetrazolato)adamantane-tris-(\m-chlorido)-chlorido-
tetracadmium(II)] N,N-dimethylformamide solvate]
;
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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            16
_cell_length_a                   20.8726(7)
_cell_length_b                   27.5137(9)
_cell_length_c                   43.5530(13)
_cell_measurement_reflns_used    5499
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.25
_cell_volume                     25011.7(14)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX2 area-detector diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            31554
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         4.08
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.576
_exptl_absorpt_correction_T_max  0.8213
_exptl_absorpt_correction_T_min  0.7754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12608
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.002
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.147
_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     435
_refine_ls_number_reflns         6877
_refine_ls_number_restraints     231
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0781P)^2^+282.1452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                5066
_reflns_number_total             6877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01022a2.cif
_cod_data_source_block           (2)
_cod_depositor_comments
;Adding full bibliography for 7031452--7031455.cif.

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               7031453