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_7052246
_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         'C28 H34 Cu2 N4 O12'
_chemical_formula_sum            'C28 H34 Cu2 N4 O12'
_chemical_formula_weight         745.68
_chemical_name_systematic        ' ?'
_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                 95.297(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.799(1)
_cell_length_b                   12.7452(5)
_cell_length_c                   8.5671(5)
_cell_measurement_reflns_used    9707
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.4
_cell_volume                     3674.7(3)
_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
;
9707 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 = 1.6 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 = 8.80 Omega = 0.00 Kappa = 0.00 107 frames
Set 2 Theta = -8.50 Kappa = 110.00 Phi = 0.00 30 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       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9707
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.604
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.902
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    5
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2314
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.188
_refine_ls_R_factor_gt           0.105
_refine_ls_shift/esd_mean        0.010
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.290
_refine_ls_wR_factor_ref         0.134
_reflns_number_gt                2314
_reflns_number_total             5522
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b600193a.txt
_cod_data_source_block           st1321
_cod_database_code               7052246