A Unique Diamondoid Network Resulting from the Convolution of π−π Stacking and Lipophilic Interactions
Madalan, Augustin M.; Kravtsov, Victor Ch.; Simonov, Yurii A.; Voronkova, Violeta; Korobchenko, Ludmila; Avarvari, Narcis; Andruh, Marius; Crystal Growth & Design 5 (2005) 45–; doi:10.1021/cg049793h

data_4505015
_publ_section_title
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 A Unique Diamondoid Network Resulting from the Convolution of
 \p&#x2212;\p Stacking and Lipophilic Interactions
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              45
_journal_paper_doi               10.1021/cg049793h
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C47 H58 Cl2 Cu2 N6 O18'
_chemical_formula_weight         1192.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :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            4
_cell_length_a                   23.6774(4)
_cell_length_b                   23.6774(4)
_cell_length_c                   9.6170(2)
_cell_measurement_temperature    150(2)
_cell_volume                     5391.48(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            28297
_diffrn_reflns_theta_full        25.74
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.964
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2472
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5146
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0652
_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^)+(0.0872P)^2^+7.2012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1732
_reflns_number_gt                4032
_reflns_number_total             5146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049793hsi20040628_100849.cif
_cod_data_source_block           andruh01
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'tetrahonal' was replaced with
'tetragonal' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P4(2)/n
_cod_database_code               4505015