Crystal structure of bis(1,3-bis[{4-methyl-pyridin-2-yl}-amido]-1, 1,3,3-tetramethyldisiloxane)dichromium dichloride, [(C~16~H~24~N~4~OSi~2~) CrCl]~2~
Irrgang, T.; Spannenberg, A.; Kempe, R.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 413–414; doi:

data_8102027
_publ_section_title
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Crystal structure of bis(1,3-bis[{4-methyl-pyridin-2-yl}-amido]-1,
1,3,3-tetramethyldisiloxane)dichromium dichloride, [(C~16~H~24~N~4~OSi~2~)
CrCl]~2~
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              413
_journal_page_last               414
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     '[(C16H24N4OSi2)CrCl]2'
_chemical_formula_sum            'C32 H48 Cl2 Cr2 N8 O2 Si4'
_chemical_formula_weight         864.04
_chemical_name_systematic
; 
bis(1,3-di[{4-methyl-pyridin-2-yl}amido]-1,1,3,3-
tetramethyldisiloxane)dichromium dichloride 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 113.83(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.416(2)
_cell_length_b                   13.668(3)
_cell_length_c                   13.172(3)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_volume                     2044.7(9)
_computing_cell_refinement       STOE-CELL
_computing_data_collection       STOE-EXPOSE
_computing_data_reduction        STOE-INTEGRATE
_computing_molecular_graphics    SCHAKAL
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Stoe IPDS I'
_diffrn_measurement_method       phi
_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  0.0898
_diffrn_reflns_av_sigmaI/netI    0.1424
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4054
_diffrn_reflns_theta_max         21.05
_diffrn_reflns_theta_min         1.90
_diffrn_standards_interval_time  360
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_type   'MEAN IMAGING PLATE INTENSITY METHOD'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       prism
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.827
_refine_ls_goodness_of_fit_obs   1.017
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.827
_refine_ls_restrained_S_obs      1.017
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_obs          0.0523
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1202
_refine_ls_wR_factor_obs         0.1102
_reflns_number_observed          1256
_reflns_number_total             2095
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            1267-1845.cff
_cod_data_source_block           835
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2044.7(7)
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8102027