Molecular tectonics: design of coordinating tectons based on fluorene bearing pyridines and structural analysis of their coordination networks generated in the presence of mercury and cobalt salts
Grosshans, Philippe; Jouaiti, Abdelaziz; Kardouh, Nasser; Wais Hosseini, Mir; Kyritsakas, Nathalie; New Journal of Chemistry 27 (2003) 1806–; doi:10.1039/b308947a

data_7050671
_publ_section_title
;
 Molecular tectonics: design of coordinating tectons based on fluorene
 bearing pyridines and structural analysis of their coordination
 networks generated in the presence of mercury and cobalt salts
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1806
_journal_paper_doi               10.1039/b308947a
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C75 H55 Cl5 Co N4 O11'
_chemical_formula_sum            'C75 H55 Cl5 Co N4 O11'
_chemical_formula_weight         1424.49
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.544(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.6763(2)
_cell_length_b                   7.1511(1)
_cell_length_c                   28.2492(3)
_cell_measurement_reflns_used    17968
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.4
_cell_volume                     3569.54(8)
_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_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
17968 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 =  1.0 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  181 frames
Set 2 Theta =   -8.50 Kappa = -150.00 Phi   =    0.00   40 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       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            17968
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  0.9600
_exptl_absorpt_correction_T_min  0.9515
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1466
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.390
_refine_diff_density_min         -0.955
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.372
_refine_ls_goodness_of_fit_ref   1.284
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    10
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7678
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.116
_refine_ls_R_factor_gt           0.078
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.169
_refine_ls_wR_factor_ref         0.105
_reflns_number_gt                7678
_reflns_number_total             10931
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b308947a.txt
_cod_data_source_block           st1397
_cod_original_cell_volume        3569.54(7)
_cod_database_code               7050671