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

data_2101943
_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            'Cl5 Mo'
_chemical_formula_weight         273.19
_chemical_melting_point          194
_chemical_name_common            'Molybdenum Pentachloride'
_chemical_name_systematic
;
\g-Molybdenum Pentachloride
;
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.700(9)
_cell_length_b                   17.874(10)
_cell_length_c                   6.085(3)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      4.5
_cell_volume                     1272.5(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'STOE IPDS'
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8667
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         5.74
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    4.017
_exptl_absorpt_correction_T_max  0.7711
_exptl_absorpt_correction_T_min  0.4009
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.852
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.613
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.147
_refine_ls_goodness_of_fit_obs   1.203
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_restrained_S_obs      1.203
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_obs          0.0400
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+5.9315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1259
_refine_ls_wR_factor_obs         0.1211
_reflns_number_observed          1280
_reflns_number_total             1511
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz0002.cif
_cod_data_source_block           cmocl5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+5.9315P] 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^)+(0.0590P)^2^+5.9315P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      ' P n m a'
_cod_original_formula_sum        'Mo Cl5'
_cod_database_code               2101943
_cod_database_fobs_code          2101943