Molecular tectonics: structural and magnetic properties of a discrete copper binuclear complex and a 1-D coordination network
Sylvie Ferlay; Abdelaziz Jouaiti; Marielle Loï; Mir Wais Hosseini; André De Cian; Philippe Turek; New J. Chem. 27 (2003) 1801–1805; doi:10.1039/b308944b

data_7050668
_publ_section_title
;
 Molecular tectonics: structural and magnetic properties of a discrete
 copper binuclear complex and a 1-D coordination network
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              1801
_journal_page_last               1805
_journal_paper_doi               10.1039/b308944b
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C26 H30 Cl10 Cu2 N2 S4'
_chemical_formula_sum            'C26 H30 Cl10 Cu2 N2 S4'
_chemical_formula_weight         980.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.468(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7076(3)
_cell_length_b                   12.6420(3)
_cell_length_c                   16.1419(3)
_cell_measurement_reflns_used    5011
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      1.4
_cell_volume                     1959.39(9)
_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 0.799
_diffrn_measured_fraction_theta_max 0.799
_diffrn_measurement_details
;
5011 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  1 set(s)
with the following starting angles and number of frames :

Set 1 Theta =    6.30 Omega =    0.00 Kappa =    0.00  115 frames
Friedel pairs were averaged. Internal R = 0.02
;
_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  0.020
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5011
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.003
_exptl_absorpt_correction_T_max  1.1543
_exptl_absorpt_correction_T_min  0.9661
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.557
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.388
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3042
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.066
_refine_ls_wR_factor_ref         0.060
_reflns_number_gt                3042
_reflns_number_total             3962
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b308944b.txt
_cod_data_source_block           st397
_cod_original_cell_volume        1959.39(8)
_cod_database_code               7050668