C12H16ClF8N4O4P3
Shaw, Robert. A.; Davies, David B.; Coles, Simon J.; Hursthouse, Michael B.; Crystal Structure Report Archive  (2002) 873–; doi:

data_1519480
_publ_section_title
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 C12H16ClF8N4O4P3
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              873
_journal_year                    2002
_chemical_formula_sum            'C12 H16 Cl F8 N4 O4 P3'
_chemical_formula_weight         560.65
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.1599(10)
_cell_length_b                   11.7656(6)
_cell_length_c                   8.7964(5)
_cell_measurement_reflns_used    6314
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      5.11
_cell_volume                     2086.45(19)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
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'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
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_computing_data_reduction        'DENZO and COLLECT'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       '\w and \f scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6431
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.9410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.072
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2027
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+0.8327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                1689
_reflns_number_total             2027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-873.cif
_cod_data_source_block           s92
_cod_depositor_comments
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Citation :
Shaw, Robert. A. and Davies, David B. and Coles, Simon J. and 
Hursthouse, Michael B. (2002) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/873)

More at:
http://ecrystals.chem.soton.ac.uk/873/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 3271 2015-04-21 07:52:19Z andrius 
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_cod_original_sg_symbol_H-M      Cmc2(1)
_cod_database_code               1519480