Crystal engineering toward intersecting channels in a interpenetrated diamondoid network based on a net-to-net H-bonding interaction
Liu, Yen-Hsiang; Wu, Huang-Chun; Lin, Hsiu-Mei; Hou, Wei-Hsien; Lu, Kuang-Lieh; Chemical Communications (Cambridge, United Kingdom)  (2003) 60–61; doi:10.1039/b208683b

data_7113902
_publ_section_title
;
 Crystal engineering toward intersecting channels in a interpenetrated
 diamondoid network based on a net-to-net H-bonding interaction
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   1
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              60
_journal_page_last               61
_journal_paper_doi               10.1039/b208683b
_journal_year                    2003
_chemical_formula_moiety         'C12 H10 Cd N4 O4, 0.5(H2O)'
_chemical_formula_sum            'C12 H11 Cd N4 O4.5'
_chemical_formula_weight         395.65
_chemical_name_common            1
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2002-11-05T10:06:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.569(3)
_cell_length_b                   18.569(3)
_cell_length_c                   23.042(2)
_cell_measurement_reflns_used    49743
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      4.076
_cell_volume                     7945.1(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0076997
_diffrn_orient_matrix_UB_12      -0.0282498
_diffrn_orient_matrix_UB_13      -0.0363489
_diffrn_orient_matrix_UB_21      -0.0101107
_diffrn_orient_matrix_UB_22      0.0457508
_diffrn_orient_matrix_UB_23      -0.0214768
_diffrn_orient_matrix_UB_31      0.0524548
_diffrn_orient_matrix_UB_32      0.0046718
_diffrn_orient_matrix_UB_33      -0.0094752
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21094
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         4.39
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.8776
_exptl_absorpt_correction_T_min  0.7675
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         4485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+95.4501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2154
_refine_ls_wR_factor_ref         0.2279
_reflns_number_gt                3424
_reflns_number_total             4485
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7103625
_cod_data_source_file            b208683b.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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        7945(2)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C12 H11 Cd N4 O4.50'
_cod_database_code               7113902