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_7050669
_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         'C24 H28 B2 Cl2 Cu2 F8 N2 S4'
_chemical_formula_sum            'C24 H28 B2 Cl2 Cu2 F8 N2 S4'
_chemical_formula_weight         844.36
_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                 96.335(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.475(3)
_cell_length_b                   13.496(2)
_cell_length_c                   8.7380(5)
_cell_measurement_reflns_used    9265
_cell_measurement_temperature    294
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     3806.3(7)
_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      294
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
9265 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance =  35. mm.
Scan angle =  2.0 deg 1 scans of  100 sec per frame.
Data collection was divided into  2 set(s)
with the following starting angles and number of frames :

Set 1 Theta =    8.09 Omega = -114.50 Kappa =  180.00   72 frames
Set 2 Theta =   -5.70 Kappa = -111.90 Phi   = -163.90   15 frames
Friedel pairs were averaged. Internal R = 0.03
;
_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  0.030
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9265
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_T_max  1.2211
_exptl_absorpt_correction_T_min  0.8875
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.47
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.218
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.117
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.196
_refine_ls_wR_factor_ref         0.094
_reflns_number_gt                2330
_reflns_number_total             4406
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b308944b.txt
_cod_data_source_block           st468
_cod_original_cell_volume        3806.5(7)
_cod_database_code               7050669