Polymorph Control of Felodipine Form II in an Attempted Cocrystallization
Lou, Benyong; Velaga, Sitaram P.; Crystal Growth & Design 9 (2009) 1254–; doi:10.1021/cg8009749

data_4509173
_publ_section_title
;
 Polymorph Control of Felodipine Form II in an Attempted Cocrystallization
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1254
_journal_paper_doi               10.1021/cg8009749
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C72 H76 Cl8 N4 O16'
_chemical_formula_weight         1536.97
_chemical_name_common            felodipine
_chemical_name_systematic
; 
 ethyl methyl 4-(2,3-dichlorophenyl)-1,4-dihydro
-2,6-dimethyl-3,5-pyridinedicarboxylate 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.392(7)
_cell_length_b                   18.717(4)
_cell_length_c                   23.711(5)
_cell_measurement_reflns_used    256506
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.131
_cell_measurement_theta_min      2.546
_cell_volume                     14373(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor,1997)'
_computing_data_collection       'COLLECT (Nonius,1999)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor,1997)'
_computing_molecular_graphics    'X-seed (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24170
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6400
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.036
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         12339
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1441P)^2^+45.0299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2433
_refine_ls_wR_factor_ref         0.2611
_reflns_number_gt                9516
_reflns_number_total             12339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8009749sup2.cif
_cod_data_source_block           Felodipine
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4509173