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_7050564
_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         'C60 H64 Cl10 Co2 N8 O23'
_chemical_formula_sum            'C60 H64 Cl10 Co2 N8 O23'
_chemical_formula_weight         1737.61
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0678(9)
_cell_length_b                   13.0678(9)
_cell_length_c                   25.914(1)
_cell_measurement_reflns_used    9331
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     4425.3(5)
_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
;
9331 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 =  0.3 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 =    6.30 Omega =    0.00 Kappa =    0.00  327 frames
Set 2 Theta =   -6.00 Kappa = -174.00 Phi   =    0.00  141 frames
Friedel pairs were averaged. Internal R = 0.08
;
_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  0.080
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            9331
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.907
_refine_diff_density_min         -0.610
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.726
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    9
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2101
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.186
_refine_ls_R_factor_gt           0.143
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.323
_refine_ls_wR_factor_ref         0.173
_reflns_number_gt                2101
_reflns_number_total             5179
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b301351k.txt
_cod_data_source_block           st1231
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               7050564