A ???three-in-one??? crystal of coordination networksElectronic supplementary information (ESI) available: ORTEP drawings for 2, 3 and 4. See http://www.rsc.org/suppdata/cc/b2/b203025j/
Biradha, Kumar; Fujita, Makoto; Chemical Communications  (2002) 1866–; doi:10.1039/b203025j

data_7114516
_publ_section_title
;
 A ???three-in-one??? crystal of coordination networksElectronic
 supplementary information (ESI) available: ORTEP drawings for 2, 3 and 4.
 See http://www.rsc.org/suppdata/cc/b2/b203025j/
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1866
_journal_paper_doi               10.1039/b203025j
_journal_year                    2002
_chemical_formula_sum            'C179 H170 Cd6 N26 O46'
_chemical_formula_weight         4095.81
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.8690(10)
_cell_angle_beta                 75.7050(10)
_cell_angle_gamma                83.1750(10)
_cell_formula_units_Z            1
_cell_length_a                   14.5829(11)
_cell_length_b                   15.6484(11)
_cell_length_c                   20.3931(15)
_cell_measurement_temperature    193(2)
_cell_volume                     4412.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28676
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  0.8896
_exptl_absorpt_correction_T_min  0.8253
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needles
_exptl_crystal_F_000             2082
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.583
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.147(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2314
_refine_ls_number_reflns         23631
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0948P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                21515
_reflns_number_total             23631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b203025j.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4412.4(6)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7114516