A New Zirconocene Complex, [{η^5^-C~5~H~4~-C(CH~2~)~5~(CH~2~)~2~CH(CH~3~)~2~}~2~ZrCl~2~]
Tian, J.; Li, H.; Hu, N.-H.; Huang, B.-T.; Acta Crystallographica Section C 52 (1996) 19–21; doi:10.1107/S0108270195005543

data_2004402
_publ_section_title
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 A New Zirconocene Complex,
 [{\h^5^-C~5~H~4~-C(CH~2~)~5~(CH~2~)~2~CH(CH~3~)~2~}~2~ZrCl~2~]
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              19
_journal_page_last               21
_journal_paper_doi               10.1107/S0108270195005543
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C32 H50 Cl2 Zr'
_chemical_formula_weight         596.87
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 95.21(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.549(8)
_cell_length_b                   6.604(1)
_cell_length_c                   14.933(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      10.5
_cell_measurement_theta_min      2.7
_cell_volume                     3196.6(14)
_diffrn_measurement_device       'Nicolet R3m/E'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2807
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.52
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_description       'flat slice'
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.23
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1988
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.032
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.0005(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          1988
_reflns_number_total             2807
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            kh1008.cif
_cod_data_source_block           kh1008a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0005(F~o~)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~) + 0.0005(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3196.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004402