Metallacyclophanes formed by a tetrapyrazolyl ligand and copper(ii) cation
Jouaiti, Abdelaziz; Loï, Marielle; Hosseini, Mir Wais; De Cian, André; Chemical Communications  (2000) 2085–; doi:10.1039/b006665f

data_7111097
_publ_section_title
;
 Metallacyclophanes formed by a tetrapyrazolyl ligand and copper(ii)
 cation
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_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_page_first              2085
_journal_paper_doi               10.1039/b006665f
_journal_year                    2000
_chemical_formula_moiety         'C18 H14 N8'
_chemical_formula_sum            'C18 H14 N8'
_chemical_formula_weight         342.37
_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
_cell_angle_beta                 76
_cell_angle_gamma                80
_cell_formula_units_Z            1
_cell_length_a                   6.384(1)
_cell_length_b                   7.007(1)
_cell_length_c                   9.941(1)
_cell_measurement_reflns_used    4814
_cell_measurement_temperature    294
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      1.4
_cell_volume                     415.52(10)
_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_measurement_details
;
   4814 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  5 sets
 with the following starting angles and number of frames :

 Set 1 Theta =    8.10 Omega =  180.00 Kappa =    0.00   91 frames
 Set 2 Theta =   -8.10 Kappa =  136.00 Phi   =    0.00   29 frames
 Set 3 Theta =    6.10 Kappa =   45.00 Phi   =    0.00   50 frames
 Set 4 Theta =   -5.80 Kappa = -170.00 Phi   =    0.00   20 frames
 Set 5 Theta =    8.10 Kappa =  134.00 Phi   =    0.00   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
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4814
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             178
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.113
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0004 Fo^4^)+3.0'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.051
_refine_ls_wR_factor_ref         0.049
_reflns_number_gt                1508
_reflns_number_total             1896
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b006665fsup1.cif
_cod_data_source_block           st503
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^)+0.0004
Fo^4^)+3.0' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0004 Fo^4^)+3.0'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        415.5(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111097