Columnar metallomesogens: vanadyl complexes derived from β,δ-triketones
Lin, Raymond; Tsai, Chun-Hsien; Chao, Man-Qian; Lai, Chung K.; Journal of Materials Chemistry 11 (2001) 359–; doi:10.1039/b005759m

data_7204011
_publ_section_title
;
 Columnar metallomesogens: vanadyl complexes derived from
 \b,\d-triketones
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              359
_journal_paper_doi               10.1039/b005759m
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C50 H62 O10 V'
_chemical_formula_weight         873.94
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_formula_units_Z            4
_cell_length_a                   14.6581(1)
_cell_length_b                   14.5933(2)
_cell_length_c                   21.7985(1)
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_cell_measurement_temperature    120(1)
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_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
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_diffrn_ambient_temperature      120(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  0.0733
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_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21509
_diffrn_reflns_theta_max         26.40
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_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.5407
_exptl_absorpt_correction_type   ' empirical used sadabs'
_exptl_crystal_colour            'pale green'
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       column
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_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.00049(14)
_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   1.041
_refine_ls_goodness_of_fit_obs   1.181
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9281
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_refine_ls_R_factor_obs          0.0693
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+0.6244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1589
_refine_ls_wR_factor_obs         0.1377
_reflns_number_observed          5582
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005759m.txt
_cod_data_source_block           ic6435
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^)+(0.0656P)^2^+0.6244P] 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^)+(0.0656P)^2^+0.6244P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7204011