C31H22Cl2I3MoNO3P
Baker; Coles, Simon J.; Hursthouse, Michael B.; Crystal Structure Report Archive  (1996) 762–; doi:

data_1519168
_publ_section_title
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 C31H22Cl2I3MoNO3P
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              762
_journal_year                    1996
_chemical_formula_sum            'C31 H22 Cl2 I3 Mo N O3 P'
_chemical_formula_weight         1035.01
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                74.90(5)
_cell_angle_beta                 77.50(7)
_cell_angle_gamma                72.15(5)
_cell_formula_units_Z            2
_cell_length_a                   10.539(21)
_cell_length_b                   11.209(24)
_cell_length_c                   16.580(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1780(5)
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.1204
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5101
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    3.196
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.875
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.930
_refine_ls_goodness_of_fit_obs   1.111
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         3515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_restrained_S_obs      1.111
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_obs          0.0562
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1445
_refine_ls_wR_factor_obs         0.1324
_reflns_number_observed          2345
_reflns_number_total             3518
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            eCrystal-762.cif
_cod_data_source_block           s92
_cod_depositor_comments
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Citation :
Baker, and Coles, Simon J. and Hursthouse, Michael B. (1996) 
University of Southampton, Crystal Structure Report Archive. 

More at:
http://ecrystals.chem.soton.ac.uk/762/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        1780.0(53)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519168