Design of 3-D coordination networks: topology and metrics
Ferlay, Sylvie; Koenig, Stéphanie; Hosseini, Mir Wais; Pansanel, Jérome; Cian, André De; Kyritsakas, Nathalie; Chemical Communications  (2002) 218–; doi:10.1039/b109444k

data_7114284
_publ_section_title
;
 Design of 3-D coordination networks: topology and metrics
;
_journal_issue                   3
_journal_name_full               'Chemical Communications'
_journal_page_first              218
_journal_paper_doi               10.1039/b109444k
_journal_year                    2002
_chemical_formula_moiety         'C22 H13 N3 O'
_chemical_formula_sum            'C22 H13 N3 O'
_chemical_formula_weight         335.37
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.112(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.1606(7)
_cell_length_b                   9.3019(3)
_cell_length_c                   15.4356(7)
_cell_measurement_reflns_used    7184
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     3611.9(2)
_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
;
7184 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   60 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   91 frames
Set 2 Theta =   -4.80 Kappa = -170.00 Phi   =    0.00   21 frames
Friedel pairs were averaged. Internal R = 0.00
;
_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
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7184
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.064
_refine_diff_density_min         -0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.970
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     239
_refine_ls_number_reflns         1835
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.108
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.098
_refine_ls_wR_factor_ref         0.049
_reflns_number_gt                1835
_reflns_number_total             4308
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b109444k.txt
_cod_data_source_block           st855
_cod_database_code               7114284