Crystal structure of 5-[(E)-2-phenyl-1-diazenyl]-(2-hydroxy-benzenecarboxylato-O,O')titanocene - dichloromethane (1:0.5), (C6H7)2Ti(C13H8N2O3) · 0.5CH2Cl2
Jin-Ling Li; Zi-Wei Gao; Ling-Xiang Gao; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 111–; doi:

data_8102370
_publ_contact_author
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Ziwei Gao, Key Lab of Applied Surface and Colloid Chemsitry 
(Shaanxi Normal University), Ministry of Education, Xi'an, 
710062, P. R. China     
Shaanxi Normal University, Xi'an, 710062, China
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_publ_section_title
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 Crystal structure of
 5-[(E)-2-phenyl-1-diazenyl]-(2-hydroxy-benzenecarboxylato-O,O')titanocene
 - dichloromethane (1:0.5), (C6H7)2Ti(C13H8N2O3) &#x00B7; 0.5CH2Cl2
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_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              111
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C25.50 H23 Cl N2 O3 Ti'
_chemical_formula_sum            'C25.5 H23 Cl N2 O3 Ti'
_chemical_formula_weight         488.81
_chemical_melting_point          520
_chemical_name_common            'hydroxy phenyldiazenyl benzoic titanocene'
_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                 92.948(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.092(4)
_cell_length_b                   8.784(4)
_cell_length_c                   39.589(14)
_cell_measurement_reflns_used    1552
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.18
_cell_measurement_theta_min      2.79
_cell_volume                     4547(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11067
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.9518
_exptl_absorpt_correction_T_min  0.8137
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blown
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.00058(13)
_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_ref   1.011
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+9.0598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                2423
_reflns_number_total             4031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2454.cff
_cod_data_source_block           xb1160m
_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 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C25.50 H23 Cl N2 O3 Ti'
_cod_database_code               8102370