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_7050561
_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         'C32 H27 Cl11 Co N4 O8'
_chemical_formula_sum            'C32 H27 Cl11 Co N4 O8'
_chemical_formula_weight         1044.51
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2414(2)
_cell_length_b                   13.1257(2)
_cell_length_c                   27.1081(4)
_cell_measurement_temperature    173
_cell_volume                     4355.65(12)
_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
;
7020 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 =  1.2 deg 1 scans of   80 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  183 frames
Set 2 Theta =   -8.50 Kappa = -173.00 Phi   =    0.00   38 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       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7020
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.120
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.453
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    9
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4594
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.109
_refine_ls_R_factor_gt           0.080
_refine_ls_shift/esd_mean        0.004
_refine_ls_shift/su_max          0.016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.199
_refine_ls_wR_factor_ref         0.093
_reflns_number_gt                4594
_reflns_number_total             7020
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b301351k.txt
_cod_data_source_block           st1168
_cod_original_cell_volume        4355.6(1)
_cod_database_code               7050561