Molecular tectonics: generation of 1- and 2-D copper coordination networks by positional isomeric tectons based on a phenylenediamine backbone bearing two isonicotinoyl moieties
Jérôme Pansanel; Abdelaziz Jouaiti; Sylvie Ferlay; Mir Wais Hosseini; Jean-Marc Planeix; Nathalie Kyritsakas; New Journal of Chemistry 30 (2006) 683–; doi:10.1039/b600193a

data_7052245
_publ_section_title
;
 Molecular tectonics: generation of 1- and 2-D copper coordination
 networks by positional isomeric tectons based on a phenylenediamine
 backbone bearing two isonicotinoyl moieties
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              683
_journal_paper_doi               10.1039/b600193a
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety         'C30 H36 Cu2 N4 O12 S2'
_chemical_formula_sum            'C30 H36 Cu2 N4 O12 S2'
_chemical_formula_weight         835.85
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                76.877(4)
_cell_angle_beta                 89.004(4)
_cell_angle_gamma                82.816(4)
_cell_formula_units_Z            2
_cell_length_a                   8.2271(2)
_cell_length_b                   14.3223(3)
_cell_length_c                   15.7025(4)
_cell_measurement_reflns_used    14823
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      1.4
_cell_volume                     1787.66(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_measurement_details
;
14823 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 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 91 frames
Set 2 Theta = -8.30 Kappa = 134.00 Phi = 0.00 25 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       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14823
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9530
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.438
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6842
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.124
_refine_ls_R_factor_gt           0.076
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.192
_refine_ls_wR_factor_ref         0.095
_reflns_number_gt                6842
_reflns_number_total             10400
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b600193a.txt
_cod_data_source_block           st1316
_cod_original_cell_volume        1787.66(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052245