Trigonal prismatic metal complexes: a not so rare coordination geometry?
Alcock, Leighton J.; Cavigliasso, Germán; Willis, Anthony C.; Stranger, Robert; Ralph, Stephen F.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 9036–9040; doi:10.1039/c6dt01176d

data_7039163
_publ_section_title
;
 Trigonal prismatic metal complexes: a not so rare coordination geometry?
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9036
_journal_page_last               9040
_journal_paper_doi               10.1039/c6dt01176d
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        ' from U of Wollongong'
_chemical_formula_moiety         'C25 H54 N6 Zn 2+, (N O3 -)2, H2 O '
_chemical_formula_sum            'C25 H56 N8 O7 Zn'
_chemical_formula_weight         646.15
_chemical_name_systematic
;
1,5,5,9,13,13,20,20-octamethyl-3,7,11,15,18,
22-hexaazabicyclo[7.7.7]tricosanezinc(II) nitrate monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-11-04
_audit_creation_method           CRYSTALS_ver_14.11
_audit_update_record
;
2016-02-29 deposited with the CCDC.
2016-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.3125(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4071(2)
_cell_length_b                   17.2603(4)
_cell_length_c                   17.7437(4)
_cell_measurement_reflns_used    33931
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3
_cell_volume                     3074.15(12)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30806
_diffrn_reflns_theta_full        27.517
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         2.643
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0040
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3522
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.0072251
_refine_ls_shift/su_mean         0.0010439
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 2.88P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0806
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0806
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                3201
_reflns_number_total             3523
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.27
_oxford_diffrn_Wilson_scale      9.75
_oxford_refine_ls_scale          0.3130(3)
_oxford_structure_analysis_title '11031626 ral1106'
_cod_data_source_file            c6dt01176d2.cif
_cod_data_source_block           ral1106a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039163--7039165.cif.
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               7039163
_iucr_refine_instruction_details_constraints
;
BLOCK 
CONT SCALE 
CONT ZN   (    1 ,X'S,U'S)  UNTIL C    (   16 ) 
CONT H    (   11 ,X'S)  UNTIL H    (  301 ) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;