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_7051534
_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_formula_moiety         'C18 H14 Cl2 Hg N4 O2'
_chemical_formula_sum            'C18 H14 Cl2 Hg N4 O2'
_chemical_formula_weight         589.83
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             19-11-02
_cell_angle_alpha                90
_cell_angle_beta                 94.207(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3336(2)
_cell_length_b                   9.2373(2)
_cell_length_c                   11.4459(3)
_cell_measurement_reflns_used    4717
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.4
_cell_volume                     878.73(4)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
4717 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance = 36. mm.
Scan angle = 2.0 deg 1 scans of 30 sec per frame.
Data collection was divided into 2 set(s)
with the following starting angles and number of frames :

Set 1 Theta = 8.80 Omega = 0.00 Kappa = 0.00 90 frames
Set 2 Theta = -8.50 Kappa = -172.00 Phi = 0.00 16 frames
Friedel pairs were averaged. Internal R = 0.04
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4717
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    9.085
_exptl_absorpt_correction_T_max  1.1138
_exptl_absorpt_correction_T_min  0.9653
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.23
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.944
_refine_diff_density_min         -1.782
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.507
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1928
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.026
_refine_ls_R_factor_gt           0.017
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.036
_refine_ls_wR_factor_ref         0.022
_reflns_number_gt                1928
_reflns_number_total             2722
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b512569n.txt
_cod_data_source_block           st1286
_cod_database_code               7051534