From Diamondoid Network to (4,4) Net: Effect of Ligand Topology on the Supramolecular Structural Diversity
D. Krishna Kumar; D. Amilan Jose; Amitava Das; Parthasarathi Dastidar; Inorganic Chemistry 44 (2005) 6933–6935; doi:10.1021/ic050972d

data_4309704
_publ_section_title
;
From Diamondoid Network to (4,4) Net: Effect of Ligand Topology on the
Supramolecular Structural Diversity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6933
_journal_page_last               6935
_journal_paper_doi               10.1021/ic050972d
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C5.5 H5 Cl0.5 N2 O2.02 Zn0.25'
_chemical_formula_weight         165.54
_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            8
_cell_length_a                   12.0544(10)
_cell_length_b                   12.0544(10)
_cell_length_c                   9.2802(15)
_cell_measurement_temperature    298(2)
_cell_volume                     1348.5(3)
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SMART 3'
_computing_molecular_graphics    'PLATON, 'MERCURY 1.3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'BRUKER SMART CCD AREA DETECTOR'
_diffrn_measurement_method       PHI-OMEGA
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7580
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        >10
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            GOLDEN_YELLOW
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             673
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.43
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1310P)^2^+0.8160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1813
_reflns_number_gt                1480
_reflns_number_total             1601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050972dsi20050615_054704.cif
_cod_data_source_block           kkb385gm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'TERAGONAL' 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      'P 42/n'
_cod_original_formula_sum        'C5.50 H5 Cl0.50 N2 O2.02 Zn0.25'
_cod_database_code               4309704