Structural characterization of the coordination behavior of 4,4'-di-methoxy,2,2'-di-ol-benzophenone modified metal alkoxides
Timothy J. Boyle; Leigh Anna M. Ottley; Inorganica Chimica Acta 364 (2010) 69–80; doi:10.1016/j.ica.2010.08.047

data_1512935
_publ_section_title
;
 Structural characterization of the coordination behavior of
 4,4'-di-methoxy,2,2'-di-ol-benzophenone modified metal
 alkoxides
;
_journal_issue                   1
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              69
_journal_page_last               80
_journal_paper_doi               10.1016/j.ica.2010.08.047
_journal_volume                  364
_journal_year                    2010
_chemical_formula_sum            'C39 H66 O11 Zr2'
_chemical_formula_weight         893.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.760(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.716(3)
_cell_length_b                   18.149(3)
_cell_length_c                   18.778(3)
_cell_measurement_temperature    172(2)
_cell_volume                     4540.3(14)
_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      172(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27456
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.581
_exptl_crystal_size_mid          0.403
_exptl_crystal_size_min          0.099
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          2.107
_refine_ls_shift/su_mean         0.034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+7.7194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                6045
_reflns_number_total             6541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2010-69.cif
_cod_data_source_block           7mr083s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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 
;
_cod_original_cell_volume        4540.2(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1512935