Molecular tectonics: geometry and energy based analysis of coordination networks
Mir Wais Hosseini; Marc Henry; New J.Chem.(Nouv.J.Chim.)  (2004) –; doi:

data_7050326
_publ_section_title
;
Molecular tectonics: geometry and energy based
analysis of coordination networks
;
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'
_journal_year                    2004
_chemical_formula_moiety         'C37 H28 Cl2 Hg N2 O6'
_chemical_formula_sum            'C37 H28 Cl2 Hg N2 O6'
_chemical_formula_weight         868.14
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                116.613(5)
_cell_angle_beta                 94.225(5)
_cell_angle_gamma                90.319(5)
_cell_formula_units_Z            2
_cell_length_a                   6.9151(1)
_cell_length_b                   17.3434(3)
_cell_length_c                   17.8375(3)
_cell_measurement_temperature    173
_cell_special_details
;
Cell parameters refined using Scalepack part of DENZO
Z. Otwinowski, W. Minor, 1997
;
_cell_volume                     1905.64(10)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
14590 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   40 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   91 frames
Set 2 Theta =   -8.50 Kappa =  139.00 Phi   =    0.00   23 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       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14590
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    4.223
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.336
_refine_diff_density_min         -0.970
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.221
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     431
_refine_ls_number_reflns         8749
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.059
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.117
_refine_ls_wR_factor_ref         0.067
_reflns_number_gt                8749
_reflns_number_total             11115
_reflns_threshold_expression     >3.0\s(I)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050326