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_7039165
_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 Hg N6 2+, (N O3 -)2, 2(H2 O)'
_chemical_formula_sum            'C25 H58 Hg N8 O8'
_chemical_formula_weight         799.38
_chemical_name_systematic
;
1,5,5,9,13,13,20,20-octamethyl-3,7,11,15,18,22-hexaazabicyclo[7.7.7]tricosanemercury(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             11-10-06
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6126(3)
_cell_length_b                   16.4042(2)
_cell_length_c                   10.5731(2)
_cell_measurement_reflns_used    76950
_cell_measurement_temperature    200
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     3228.23(9)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.047
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            52233
_diffrn_reflns_theta_full        30.028
_diffrn_reflns_theta_max         30.028
_diffrn_reflns_theta_min         2.916
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.825
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_correction_T_min  0.517
_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    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.58
_refine_diff_density_min         -1.26
_refine_ls_goodness_of_fit_ref   0.9915
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4853
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.0061509
_refine_ls_shift/su_mean         0.0003737
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 5.13P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0575
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0575
_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                3984
_reflns_number_total             4853
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.82
_oxford_diffrn_Wilson_scale      34.29
_oxford_refine_ls_r_factor_ref   0.0387
_oxford_refine_ls_scale          0.17886(5)
_oxford_reflns_number_all        4853
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'transform axes for std setting of sp gp'
_cod_data_source_file            c6dt01176d2.cif
_cod_data_source_block           ral1103a
_cod_depositor_comments
'Adding full bibliography for 7039163--7039165.cif.'
_cod_original_sg_symbol_H-M      'P n m a '
_cod_database_code               7039165
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, HG(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) 
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) 
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;