Three New Polymorphic Forms of Molybdenum Pentachloride
Beck, J.; Wolf, F.; Acta Crystallographica Section B 53 (1997) 895–903; doi:10.1107/S0108768197008331

data_2101944
_publ_section_title
;
 Three New Polymorphic Forms of Molybdenum Pentachloride
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              895
_journal_page_last               903
_journal_paper_doi               10.1107/S0108768197008331
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'Cl10 Mo2'
_chemical_formula_weight         546.38
_chemical_melting_point          194
_chemical_name_common            'Molybdenum Pentachloride'
_chemical_name_systematic
;
\d-Molybdenum Pentachloride
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.879(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4682(7)
_cell_length_b                   11.7496(9)
_cell_length_c                   12.1619(11)
_cell_measurement_reflns_used    62
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.5
_cell_measurement_theta_min      9.5
_cell_volume                     1280.20(18)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'STOE AED2'
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7653
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        12
_diffrn_standards_interval_time  3
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.993
_exptl_absorpt_correction_T_max  0.7407
_exptl_absorpt_correction_T_min  0.4672
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.835
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.460
_refine_diff_density_min         -0.856
_refine_ls_extinction_coef       0.0045(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.047
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         3749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.047
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_obs          0.0359
_refine_ls_shift/esd_max         0.013
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+4.1139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1188
_refine_ls_wR_factor_obs         0.0987
_reflns_number_observed          2629
_reflns_number_total             3755
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz0002.cif
_cod_data_source_block           dmocl5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+4.1139P] 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^)+(0.0560P)^2^+4.1139P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1280.2(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Mo2 Cl10'
_cod_database_code               2101944
_cod_database_fobs_code          2101944