Gradual increase in the dimensionality of cobalt and mercury coordination networks based on conformation of tetradentate tectons
Grosshans, Philippe; Jouaiti, Abdelaziz; Hosseini, Mir Wais; Kyritsakas, Nathalie; New Journal of Chemistry 27 (2003) 793–; doi:10.1039/b301351k

data_7050563
_publ_section_title
;
 Gradual increase in the dimensionality of cobalt and mercury
 coordination networks based on conformation of tetradentate tectons
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              793
_journal_paper_doi               10.1039/b301351k
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C30 H27 Cl6 Hg2 N4 O9'
_chemical_formula_sum            'C30 H27 Cl6 Hg2 N4 O9'
_chemical_formula_weight         1201.47
_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'
_cell_angle_alpha                90
_cell_angle_beta                 91.285(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7630(3)
_cell_length_b                   13.2294(3)
_cell_length_c                   20.6902(4)
_cell_measurement_reflns_used    19235
_cell_measurement_temperature    173
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      1.4
_cell_volume                     4039.90(15)
_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
;
19235 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 =  0.9 deg 1 scans of   90 sec per frame.
Data collection was divided into  2 set(s)
with the following starting angles and number of frames :

Set 1 Theta =    7.80 Omega =    0.00 Kappa =    0.00  202 frames
Set 2 Theta =   -7.50 Kappa =  -73.00 Phi   =    0.00   83 frames
Friedel pairs were averaged. Internal R = 0.06
;
_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  0.060
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19235
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    8.040
_exptl_absorpt_correction_T_max  0.526
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.98
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2276
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.826
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.518
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    15
_refine_ls_number_parameters     441
_refine_ls_number_reflns         6214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.126
_refine_ls_R_factor_gt           0.060
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.351
_refine_ls_wR_factor_ref         0.074
_reflns_number_gt                6214
_reflns_number_total             11285
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b301351k.txt
_cod_data_source_block           st1219
_cod_original_cell_volume        4039.9(1)
_cod_database_code               7050563