Columnar liquid crystals from wedge-shaped tetrahedral copper(I) complexes
Laurent Douce; Thanh Hung Diep; Raymond Ziessel; Antoine Skoulios; Michèle Césario; J. Mater. Chem. 13 (2003) 1533–1539; doi:10.1039/b302038j

data_7204613
_publ_section_title
;
 Columnar liquid crystals from wedge-shaped tetrahedral copper(I)
 complexes
;
_journal_issue                   7
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              1533
_journal_page_last               1539
_journal_paper_doi               10.1039/b302038j
_journal_volume                  13
_journal_year                    2003
_chemical_formula_moiety         '[Cu(I)C28N4O2H280],(BF4)'
_chemical_formula_sum            'C28 H28 B Cu F4 N4 O2'
_chemical_formula_weight         602.89
_chemical_name_common            'copper(i) complex'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 113.7(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.324(11)
_cell_length_b                   13.313(5)
_cell_length_c                   16.721(6)
_cell_measurement_reflns_used    12382
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      1.97
_cell_volume                     5773(18)
_computing_cell_refinement
'DENZO   (Otwinowski & Minor, 1997)   COLLECT (Hooft,1998)'
_computing_data_collection
'DENZO   (Otwinowski & Minor, 1997)   COLLECT (Hooft,1998)'
_computing_data_reduction        'HKL package    (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'R3M   (Riche,1983)  ORTEP (Johnson,1965)'
_computing_publication_material  'SHELXL-93  (Sheldrick,1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius kappaCCD diffractometer'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21966/10481
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red '
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       prism
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5577
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.034
_refine_ls_restrained_S_obs      1.133
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/esd_mean        0.002
_refine_ls_shift/su_max          0.044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1142P)^2^+10.1098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2248
_refine_ls_wR_factor_ref         0.1921
_reflns_number_gt                3497
_reflns_number_total             5577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302038j.txt
_cod_data_source_block           DIEP-LD-001
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1142P)^2^+10.1098P] 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^)+(0.1142P)^2^+10.1098P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5774.6(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7204613