Resolution of a cyclopalladated ferrocenylketimine
Wu, Yang Jie; Cui, Xiu Ling; Du, Chen Xia; Wang, Wen Ling; Guo, Rui Yun; Chen, Rong Feng; Journal of the Chemical Society, Dalton Transactions  (1998) 3727–; doi:10.1039/a803739f

data_7026980
_publ_contact_author
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    ENTER NAME
 ENTER ADDRESS
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_publ_section_title
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 Resolution of a cyclopalladated ferrocenylketimine
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3727
_journal_paper_doi               10.1039/a803739f
_journal_year                    1998
_chemical_formula_moiety         'C38 H36 Cl2 Fe2 N2 Pd2 '
_chemical_formula_sum            'C38 H36 Cl2 Fe2 N2 Pd2'
_chemical_formula_weight         916.12
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             'Sat Aug 15 17:09:15 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 94.445(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.64(1)
_cell_length_b                   12.083(2)
_cell_length_c                   13.004(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    288.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1823.5(16)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      288.2
_diffrn_measurement_device       'Rigaku RAXISII'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.055
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4047
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.925
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             912.00
_exptl_crystal_size_max          2.700
_exptl_crystal_size_mid          1.000
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.92
_refine_ls_extinction_coef       0.0027(8)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_all   1.480
_refine_ls_goodness_of_fit_obs   1.261
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     416
_refine_ls_number_reflns         3374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_obs          0.0423
_refine_ls_shift/esd_max         0.0379
_refine_ls_shift/esd_mean        0.0068
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00127|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0727
_refine_ls_wR_factor_obs         0.0623
_reflns_number_observed          3374
_reflns_number_total             4047
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            803739fsup1.cif
_cod_data_source_block           cxl
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00127|Fo|^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^(Fo) + 0.00127|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1824.0601
_cod_original_sg_symbol_H-M      'P 21         '
_cod_original_formula_sum        'C38 H36 Cl2 Fe2 N2 Pd2 '
_cod_database_code               7026980