A Simple Strategy for Crystal Engineering Water Clusters
Sansam, Benedict C. R.; Anderson, Kirsty M.; Steed, Jonathan W.; Crystal Growth & Design 7 (2007) 2649–; doi:10.1021/cg700932s

data_4504472
_publ_section_title
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 A Simple Strategy for Crystal Engineering Water Clusters
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_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2649
_journal_paper_doi               10.1021/cg700932s
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         '2(C12 H11 N4), O4 Se, 6(H2 O)'
_chemical_formula_sum            'C24 H34 N8 O10 Se'
_chemical_formula_weight         673.55
_space_group_IT_number           2
_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                78.650(4)
_cell_angle_beta                 70.040(4)
_cell_angle_gamma                63.599(4)
_cell_formula_units_Z            2
_cell_length_a                   11.1428(15)
_cell_length_b                   11.8561(16)
_cell_length_c                   12.5867(17)
_cell_measurement_temperature    120(2)
_cell_volume                     1397.9(3)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    X-Seed
_computing_publication_material  X-Seed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SMART 6k'
_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  0.1787
_diffrn_reflns_av_sigmaI/netI    0.2213
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21868
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.783896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7494
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1870
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                3569
_reflns_number_total             7494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg700932s-file003.cif
_cod_data_source_block           c:\kirsty~1\crysta~1\me\06kma030\newsad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504472