Metallomesogens with extended bent tridentate receptors: columnar and cubic mesomorphism tuned by the size of the lanthanide metal ions
Terazzi, Emmanuel; Bénech, Jean-Marc; Rivera, Jean-Pierre; Bernardinelli, Gérald; Donnio, Bertrand; Guillon, Daniel; Piguet, Claude; Dalton Transactions  (2003) 769–772; doi:10.1039/b211902a

data_7012541
_publ_section_title
;
 Metallomesogens with extended bent tridentate receptors: columnar and
 cubic mesomorphism tuned by the size of the lanthanide metal ions
;
_journal_coden_ASTM              DTARAF
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              769
_journal_page_last               772
_journal_paper_doi               10.1039/b211902a
_journal_year                    2003
_chemical_formula_moiety         '(C21 H17 N5) Zn (N O3)2 (C3 H7 N O)'
_chemical_formula_sum            'C24 H24 N8 O7 Zn'
_chemical_formula_weight         601.9
_chemical_name_systematic
;
2,6-bis(1-methyl-benzimidazol-2-yl)pyridine zinc(II) bis-nitrtato
N,N-dim&#x00E9;thylformamide
;
_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'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2000-11-01
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2002-09-27
_cell_angle_alpha                90.00000
_cell_angle_beta                 96.930(6)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.6975(5)
_cell_length_b                   13.3453(6)
_cell_length_c                   20.2749(11)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      3.9
_cell_volume                     2604.7(2)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    SIR_97
_diffrn_detector_area_resol_mean 6
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .047
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            .207430+05
_diffrn_reflns_theta_max         25.98
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.00
_exptl_absorpt_correction_T_max  .9276
_exptl_absorpt_correction_T_min  .7872
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          .39
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .09
_refine_diff_density_max         .366
_refine_diff_density_min         -.521
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.50(2)
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3253
_refine_ls_R_factor_gt           .036
_refine_ls_shift/su_max          .00093
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0002(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .038
_reflns_number_gt                3151
_reflns_number_total             5081
_reflns_threshold_expression     'refl observed if Fo > 4.0 \s(Fo)'
_cod_data_source_file            b211902a.txt
_cod_data_source_block           JMAR
_cod_depositor_comments
;
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 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-03
;
_cod_original_cell_volume        2604.7(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7012541