Chiral 1,2-ethanediyl-spaced quaterpyridines give a library of cyclic and double helicates with copper(I)
Constable, Edwin C.; Housecroft, Catherine E.; Kulke, Torsten; Baum, Gerhard; Fenske, Dieter; Chemical Communications  (1999) 195–; doi:10.1039/a809230c

data_7110421
_publ_section_title
;
 Chiral 1,2-ethanediyl-spaced quaterpyridines give a library of cyclic and
 double helicates with copper(I)
;
_journal_issue                   2
_journal_name_full               'Chemical Communications'
_journal_page_first              195
_journal_paper_doi               10.1039/a809230c
_journal_year                    1999
_chemical_formula_sum            'C109.5 H116.25 Cu3 F18 N12.75 P3'
_chemical_formula_weight         2236.43
_space_group_IT_number           199
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_space_group_name_H-M   'I 21 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.533(5)
_cell_length_b                   36.533(5)
_cell_length_c                   36.533(5)
_cell_measurement_temperature    200(2)
_cell_volume                     48759(12)
_computing_cell_refinement       'STOE Software package'
_computing_data_reduction        'STOE Software package'
_computing_molecular_graphics    'SCHAKAL-92 (Keller, 1992)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.499
_diffrn_measured_fraction_theta_max 0.499
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1090
_diffrn_reflns_av_sigmaI/netI    0.1486
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            41378
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             18504
_refine_diff_density_max         1.406
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.154
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         11702
_refine_ls_number_restraints     273
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.2037
_refine_ls_R_factor_gt           0.1098
_refine_ls_shift/su_max          1.637
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2474
_refine_ls_wR_factor_ref         0.2730
_reflns_number_gt                4801
_reflns_number_total             11702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            809230csup1.cif
_cod_data_source_block           trimer
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C109.50 H116.25 Cu3 F18 N12.75 P3'
_cod_database_code               7110421