Two zirconium(IV) complexes, [Zr~2~Cl~8~(PMe~3~)~4~] and <i>trans</i>-[ZrI~4~(PMe~2~Ph)~2~]
Cotton, F.A.; Wojtczak, W.A.; Acta Crystallographica Section C 50 (1994) 1662–1664; doi:10.1107/S0108270194003963

data_2010184
_publ_section_title
;
 Two zirconium(IV) complexes, [Zr~2~Cl~8~(PMe~3~)~4~] and
 <i>trans</i>-[ZrI~4~(PMe~2~Ph)~2~]
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1662
_journal_page_last               1664
_journal_paper_doi               10.1107/S0108270194003963
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H22 I4 P2 Zr'
_chemical_formula_weight         875.1
_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                 122.060(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   20.598(4)
_cell_length_b                   9.4310(10)
_cell_length_c                   15.307(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      17
_cell_measurement_theta_min      15.5
_cell_volume                     2520.0(8)
_diffrn_measurement_device       'Syntex P3/F'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1776
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        '-26% overall'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.405
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   'psi scans at chi = 90\%'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.306
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.488
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.423
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1403
_refine_ls_R_factor_obs          0.0399
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0616
_reflns_number_observed          1403
_reflns_number_total             1602
_reflns_observed_criterion       F~o~^2^>3\s(F~o~^2^)
_cod_data_source_file            hr1002.cif
_cod_data_source_block           hr1002_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^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^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2520.1(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010184