Molecular tectonics: generation of 2-D molecular networks by combination of coordination and hydrogen bonds
Pansanel, Jérôme; Jouaiti, Abdelaziz; Ferlay, Sylvie; Wais Hosseini, Mir; Planeix, Jean-Marc; Kyritsakas, Nathalie; New Journal of Chemistry 30 (2006) 71–; doi:10.1039/b512569n

data_7051533
_publ_section_title
;
 Molecular tectonics: generation of 2-D molecular networks by
 combination of coordination and hydrogen bonds
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              71
_journal_paper_doi               10.1039/b512569n
_journal_volume                  30
_journal_year                    2006
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C18 H14 Cl2 Hg N4 O2 '
_chemical_formula_sum            'C18 H14 Cl2 Hg N4 O2'
_chemical_formula_weight         589.832
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.005(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.0454(5)
_cell_length_b                   5.0255(10)
_cell_length_c                   13.777(2)
_cell_measurement_temperature    173
_cell_volume                     898.3(2)
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16713
_diffrn_reflns_theta_full        32.99
_diffrn_reflns_theta_max         32.99
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    8.888
_exptl_absorpt_correction_T_max  0.158
_exptl_absorpt_correction_T_min  0.051
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Sphere (Maslen, 1992)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.330
_refine_diff_density_min         -2.869
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         3354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0513P)^2^+0.8752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                2557
_reflns_number_total             3354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512569n.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        898.2(2)
_cod_original_sg_symbol_H-M      'P 2/c '
_cod_original_formula_sum        'C18 H14 Cl2 Hg N4 O2 '
_cod_database_code               7051533