Tetrakis(tetrahydrofuran-κ<i>O</i>)lithium <i>mer</i>-tris(carbazolyl-κ<i>N</i>)-<i>trans</i>-dichloro(tetrahydrofuran-κ<i>O</i>)zirconate
Nygren, Cara L.; Bragg, M. E. T.; Turner, John F. C.; Acta Crystallographica Section C 60 (2004) m94–m96; doi:10.1107/S0108270104000605

data_2013880
_publ_section_title
;Tetrakis(tetrahydrofuran-\k<i>O</i>)lithium
 <i>mer</i>-tris(carbazolyl-\k<i>N</i>)-<i>trans</i>-dichloro(tetrahydrofuran-\k<i>O</i>)zirconate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m94
_journal_page_last               m96
_journal_paper_doi               10.1107/S0108270104000605
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Li (C4 H8 O)4] [Zr Cl2 (C12 H8 N)3 (C4 H8 O)]'
_chemical_formula_moiety         'C16 H32 Li O4 1+, C40 H32 Cl2 N3 O Zr 1-'
_chemical_formula_sum            'C56 H64 Cl2 Li N3 O5 Zr'
_chemical_formula_weight         1028.16
_chemical_name_systematic
;
Tetrakis(tetrahydrofuran-\kO)lithium mer-tris(carbazolyl-\kN)-trans-dichloro-
(tetrahydrofuran-\kO)zirconate
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.220(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.984(5)
_cell_length_b                   27.435(9)
_cell_length_c                   13.574(4)
_cell_measurement_reflns_used    14112
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.070
_cell_measurement_theta_min      2.674
_cell_volume                     5128(3)
_computing_cell_refinement       'SAINT (Bruker 1997)'
_computing_data_collection       'SMART (Bruker 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       '\f and \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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24554
_diffrn_reflns_theta_full        26.11
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         1.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.471
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5069
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.038P)^2^+5.9992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                4128
_reflns_number_total             5069
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq1141.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2013880
_cod_database_fobs_code          2013880