C17H11BrFeMoO6
Butler, Ian. R.; Coles, Simon J.; Hursthouse, Michael B.; Crystal Structure Report Archive  (1997) 766–; doi:

data_1519184
_publ_section_title
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 C17H11BrFeMoO6
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              766
_journal_year                    1997
_chemical_formula_sum            'C17 H11 Br Fe Mo O6'
_chemical_formula_weight         542.96
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.142(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.655(4)
_cell_length_b                   12.3456(6)
_cell_length_c                   14.319(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1834.2(7)
_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  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7104
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    3.683
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.703
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.912
_refine_ls_goodness_of_fit_obs   1.023
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_restrained_S_obs      1.023
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_obs          0.0448
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0899P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1471
_refine_ls_wR_factor_obs         0.1230
_reflns_number_observed          2039
_reflns_number_total             2654
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            eCrystal-766.cif
_cod_data_source_block           s92
_cod_depositor_comments
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Citation :
Butler, Ian. R. and Coles, Simon J. and Hursthouse, Michael B. (1997) 
University of Southampton, Crystal Structure Report Archive. 

More at:
http://ecrystals.chem.soton.ac.uk/766/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        1834.1(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1519184