Studies on ansa-zirconocene‒butadiene derivatives
Green, Jennifer C.; Green, Malcolm L. H.; Taylor, Grant C.; Saunders, John; Journal of the Chemical Society, Dalton Transactions  (2000) 317–; doi:10.1039/a908532g

data_7009093
_publ_section_title
;
 Studies on ansa-zirconocene--butadiene derivatives
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              317
_journal_paper_doi               10.1039/a908532g
_journal_year                    2000
_chemical_formula_moiety         ' C48 H41 Zr N B F15 O2 '
_chemical_formula_sum            'C48 H41 B F15 N O2 Zr'
_chemical_formula_weight         1051.87
_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
_cell_angle_alpha                90.000
_cell_angle_beta                 91.884(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   11.724(2)
_cell_length_b                   17.331(6)
_cell_length_c                   22.963(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    0
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     4663(3)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
'RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)'
_computing_molecular_graphics    'CAMERON (Watkin, Prout & Pearce,  1996)'
_computing_publication_material
'CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)'
_computing_structure_refinement
'CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      0
_diffrn_measurement_device       '  Enraf-nonius CAD4 '
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9452
_diffrn_reflns_theta_max         25.28
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        11.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.32
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   DIFABS
_exptl_absorpt_process_details   'refined from delta-F'
_exptl_crystal_colour            ' gold '
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' box '
_exptl_crystal_F_000             0.00
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.79
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.6037
_refine_ls_hydrogen_treatment
'H atoms placed geometrically after each cycle'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         3880
_refine_ls_R_factor_obs          0.0612
_refine_ls_shift/esd_max         2.154581
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'Chebychev polynomial (Carruthers & Watkin, 1979)'
_refine_ls_wR_factor_obs         0.0719
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_observed          3880
_reflns_number_total             7288
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            a908532g.txt
_cod_data_source_block           9
_cod_depositor_comments
;
 Changing the capitalization of '_atom_site_label' data item
 values and the values of related data items (e. g. _atom_site_aniso_label).
 Updating the _chemical_formula_sum data item value.

 Antanas Vaitkus,
 2017-01-04

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:

'_atom_sites_solution_primary' value 'Direct Methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'Geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        4663.1(3)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C48 H41 ZR N B F15 O2 '
_cod_database_code               7009093