Development of a pharmaceutical cocrystal of a monophosphate salt with phosphoric acid.
Chen, Alex M; Ellison, Martha E; Peresypkin, Andrey; Wenslow, Robert M; Variankaval, Narayan; Savarin, Cecile G; Natishan, Theresa K; Mathre, David J; Dormer, Peter G; Euler, Danielle H; Ball, Richard G; Ye, Zhixiong; Wang, Yaling; Santos, Ivan; Chemical communications (Cambridge, England)  (2007) 419–421; doi:10.1039/b612353h

data_7101662
_publ_section_title
;
 Development of a pharmaceutical cocrystal of a monophosphate salt with
 phosphoric acid.
;
_journal_issue                   4
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              419
_journal_page_last               421
_journal_paper_doi               10.1039/b612353h
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C34 H48 Cl F2 N4 O2, H3 O4 P, H2 O4 P'
_chemical_formula_sum            'C34 H53 Cl F2 N4 O10 P2'
_chemical_formula_weight         813.19
_chemical_name_common            'Not named'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2006-10-03
_audit_creation_method           'cif4actac using rgb00106c.cif'
_cell_angle_alpha                90.
_cell_angle_beta                 100.157(9)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   8.901(5)
_cell_length_b                   10.995(6)
_cell_length_c                   21.876(12)
_cell_measurement_reflns_used    4043
_cell_measurement_temperature    298
_cell_measurement_theta_max      20.99
_cell_measurement_theta_min      2.32
_cell_volume                     2107.3(19)
_computing_cell_refinement       'SAINT V6.45A'
_computing_data_collection       'SMART V5.628'
_computing_data_reduction        'SAINT V6.45A'
_computing_molecular_graphics
;
ORTEP3 (Johnson,2000), PLATON (Spek,1990),
PSPLUTO (local version of Motherwell's program)
;
_computing_publication_material  'locally developed programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.192
_diffrn_detector_type            'Bruker APEX'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker PLATFORM'
_diffrn_measurement_method       '\omega oscillation scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20016
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_exptl_absorpt_coefficient_mu    0.23
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G.M. (1996) SADABS University of G\"ottingen, Germany'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.01
_refine_diff_density_min         -0.30
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     491
_refine_ls_number_reflns         8502
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_gt           0.098
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.224
_refine_ls_wR_factor_ref         0.238
_reflns_number_gt                6714
_reflns_number_total             8502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b612353h.txt
_cod_data_source_block           rgb00106c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7101662