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_7039164
_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 Cd N6 2+, (N O3 -)2, 2(H2 O)'
_chemical_formula_sum            'C25 H58 Cd N8 O8'
_chemical_formula_weight         711.18
_chemical_name_systematic
;
1,5,5,9,13,13,20,20-octamethyl-3,7,11,15,18,
22-hexaazabicyclo[7.7.7]tricosanecadmium(II) nitrate dihydrate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-10-24
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6325(4)
_cell_length_b                   16.3963(3)
_cell_length_c                   10.5649(2)
_cell_measurement_reflns_used    44397
_cell_measurement_temperature    200
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     3227.62(11)
_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  0.045
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            45358
_diffrn_reflns_theta_full        30.051
_diffrn_reflns_theta_max         30.051
_diffrn_reflns_theta_min         2.915
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.849
_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    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.03
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0251
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4850
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.0451128
_refine_ls_shift/su_mean         0.0042741
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 4.47P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0826
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0826
_reflns_limit_h_max              26
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                4089
_reflns_number_total             4850
_oxford_diffrn_Wilson_B_factor   1.84
_oxford_diffrn_Wilson_scale      28.80
_oxford_refine_ls_r_factor_ref   0.0430
_oxford_refine_ls_scale          0.28242(19)
_oxford_reflns_number_all        4850
_oxford_structure_analysis_title 'transform axes for std setting of sp gp'
_cod_data_source_file            c6dt01176d2.cif
_cod_data_source_block           ral1104
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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      'P n m a '
_cod_database_code               7039164
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, CD(1,U'S) 
CONT O(51,U'S,OCC) UNTIL O(57) 
CONT O(60,U'S) UNTIL N(16) 
CONT N(50,U'S) UNTIL N(54) 
CONT C(1,U'S) UNTIL  C(20) 
CONT H(41,X'S) H(101,X'S) H(161,X'S) 
CONT H(601,X'S) H(602,X'S) 
EQUIV O(51,OCC) UNTIL O(57) N(50,OCC) UNTIL N(54) 
WEIGHT -1 O(55,OCC) UNTIL O(57) N(54,OCC) 
RIDE C ( 1,X'S) H( 11,X'S) H( 12,X'S) H( 13,X'S) 
RIDE C ( 3,X'S) H( 31,X'S) H( 32,X'S) 
RIDE C ( 5,X'S) H( 51,X'S) H( 52,X'S) 
RIDE C ( 7,X,Z) H( 71,X,Z) H( 72,X,Z) 
RIDE C ( 8,X,Z) H( 81,X,Z) H( 82,X,Z) 
RIDE C ( 9,X'S) H( 91,X'S) H( 92,X'S) 
RIDE C ( 11,X'S) H( 111,X'S) H( 112,X'S) 
RIDE C ( 13,X,Z) H( 131,X,Z) H( 132,X,Z) 
RIDE C ( 14,X,Z) H( 141,X,Z) H( 142,X,Z) 
RIDE C ( 15,X'S) H( 151,X'S) H( 152,X'S) 
RIDE C ( 17,X'S) H( 171,X'S) H( 172,X'S) 
RIDE C ( 19,X,Z) H( 191,X,Z) H( 192,X,Z) 
RIDE C ( 20,X,Z) H( 201,X,Z) H( 202,X,Z) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
REM DIST 1.54, .02 = C(12) TO C(14) 
REM 
DIST 0.0, .01 = MEAN N(50) TO O(51), N(50) TO O(52), N(50) TO O(53) 
ANGLE 120. 2. = O(51) TO N(50) TO O(52), O(51) TO N(50) TO O(53) 
CONT            O(52) TO N(50) TO O(53) 
PLANAR N(50) O(51) UNTIL O(53) 
REM 
DIST 0.0, .01 = MEAN N(54) TO O(55), N(54) TO O(56), N(54) TO O(57) 
ANGLE 120. 2. = O(55) TO N(54) TO O(56), O(55) TO N(54) TO O(57) 
CONT            O(56) TO N(54) TO O(57) 
PLANAR N(54) O(55) UNTIL O(57) 
REM 
U(IJ) 0.0, .02 = N(50) TO N(54) 
VIBR 0.0, .01 = N(50) TO O(51), N(50) TO O(52), N(50) TO O(53) 
VIBR 0.0, .01 = N(54) TO O(55), N(54) TO O(56), N(54) TO O(57) 
VIBR 0.0, .01 = O(51) TO O(52), O(52) TO O(53), O(53) TO O(51) 
VIBR 0.0, .01 = O(55) TO O(56), O(56) TO O(57), O(57) TO O(55) 
REM 
DIST 0.85, .02 = O(60) TO H(601), O(60) TO H(602) 
ANGLE 110., 2. = H(601) TO O(60) TO H(602) 
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;