Mesomorphism of a tetrahedral zinc complexElectronic supplementary information (ESI) available: characterization data for the novel compounds; microphotographs of the mesophase textures of compound [Zn(L2e)Cl2] and absorption and emission spectra for L2e and [Zn(L2e)Cl2].
Giménez, Raquel; Belén Manrique, Ana; Uriel, Santiago; Barberá, Joaquín; Serrano, José Luis; Chemical Communications  (2004) 2064–2065; doi:10.1039/b407652d

data_7111377
_publ_section_title
;
 Mesomorphism of a tetrahedral zinc complexElectronic supplementary
 information (ESI) available: characterization data for the novel
 compounds; microphotographs of the mesophase textures of compound
 [Zn(L2e)Cl2] and absorption and emission spectra for L2e and
 [Zn(L2e)Cl2].
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              2064
_journal_page_last               2065
_journal_paper_doi               10.1039/b407652d
_journal_year                    2004
_chemical_formula_sum            'C12 H18 Cl2 N4 Zn'
_chemical_formula_weight         354.57
_chemical_name_systematic
;
dichlorobis(3,5-bis(p-decyloxyphenyl)pyrazolyl)ethane)zinc(II)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.590(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.976(3)
_cell_length_b                   11.164(3)
_cell_length_c                   18.877(3)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    293(2)
_cell_volume                     3091.7(12)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6791
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_interval_count 97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.926
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0678P)^2^+2.9463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                3272
_reflns_number_total             5434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b407652dsup1.cif
_cod_data_source_block           p4_def
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3091.8(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7111377