Bimetallomesogens: formation of calamitic or columnar mesophases by μ-exogenous-bridged groups in N,N '-(propan-2-ol)-bis(4-alkoxysalicylaldimine)copper(II) complexes †
Ku, Shou-Ming; Wu, Chin-Yi; Lai, Chung K.; Journal of the Chemical Society, Dalton Transactions  (2000) 3491–; doi:10.1039/b005936f

data_7010101
_publ_section_title
;
 Bimetallomesogens: formation of calamitic or columnar mesophases by
 \m-exogenous-bridged groups in
 N,N&#x200A;'-(propan-2-ol)-bis(4-alkoxysalicylaldimine)copper(II)
 complexes&#x200A;&#x2020;
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3491
_journal_paper_doi               10.1039/b005936f
_journal_year                    2000
_chemical_formula_sum            'C41 H62 Cl4 Cu2 N2 O7'
_chemical_formula_weight         963.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                84.247(1)
_cell_angle_beta                 85.490(1)
_cell_angle_gamma                80.884(1)
_cell_formula_units_Z            2
_cell_length_a                   10.1239(1)
_cell_length_b                   11.1114(1)
_cell_length_c                   20.6214(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(1)
_cell_volume                     2274.23(5)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23989
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.99
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  0.8312
_exptl_absorpt_correction_T_min  0.6964
_exptl_absorpt_correction_type   ' empirical used sadabs'
_exptl_crystal_colour            blue-purple
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_description       column
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.372
_refine_diff_density_min         -1.722
_refine_diff_density_rms         0.260
_refine_ls_extinction_coef       0.0083(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.010
_refine_ls_goodness_of_fit_obs   1.046
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7868
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.010
_refine_ls_restrained_S_obs      1.046
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_obs          0.0828
_refine_ls_shift/esd_max         -0.035
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1263P)^2^+13.6820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2342
_refine_ls_wR_factor_obs         0.2203
_reflns_number_observed          6531
_reflns_number_total             7868
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005936f.txt
_cod_data_source_block           ic6902
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1263P)^2^+13.6820P] 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^)+(0.1263P)^2^+13.6820P] 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        2274.23(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010101