<i>trans</i>-Tetrachlorobis{1-[(2,6-diisopropylphenyl)iminiomethyl]-2-naphtholato-κ<i>O</i>}zirconium(IV) dichloromethane disolvate
Zeng, Ming-Hua; Hu, Yang-Jian; Ng, Seik Weng; Acta Crystallographica Section E 62 (2006) m2196–m2197; doi:10.1107/S160053680603131X

data_2210113
_publ_section_title
;<i>trans</i>-Tetrachlorobis{1-[(2,6-diisopropylphenyl)iminiomethyl]-2-naphtholato-\k<i>O</i>}zirconium(IV)
 dichloromethane disolvate
;
_journal_coeditor_code           BT2160
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2196
_journal_page_last               m2197
_journal_paper_doi               10.1107/S160053680603131X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zr Cl4 (C23 H25 N O)2] , 2C H2 Cl2'
_chemical_formula_moiety         'C46 H50 Cl4 N2 O2 Zr , 2C H2 Cl2'
_chemical_formula_sum            'C48 H54 Cl8 N2 O2 Zr'
_chemical_formula_weight         1065.75
_chemical_name_systematic
;
trans-Tetrachlorobis{1-[(2,6-diisopropylphenyl)iminiomethyl]-2-naphtholato-
\kO}zirconium(IV) dichloromethane disolvate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.2860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7000(10)
_cell_length_b                   16.8970(10)
_cell_length_c                   18.1900(10)
_cell_measurement_reflns_used    5121
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.3
_cell_volume                     5194.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.018
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15120
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5829
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.068
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0967P)^2^+2.9123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.146
_refine_ls_wR_factor_ref         0.161
_reflns_number_gt                4410
_reflns_number_total             5829
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2160.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_cell_volume        5194.6(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210113
_cod_database_fobs_code          2210113