Molecular self-assembly: 4-formylcoumarins as versatile skeletons for complementary multipoint association via weak (C?H?O, C?H?F and C?X?O?C) interactions
Moorthy, J. Narasimha; Venkatakrishnan, P.; Singh, Ashutosh S.; CrystEngComm 5 (2003) 507–; doi:10.1039/b315065h

data_7216285
_publ_section_title
;
 Molecular self-assembly: 4-formylcoumarins as versatile skeletons for
 complementary multipoint association via weak (C?H?O, C?H?F and C?X?O?C)
 interactions
;
_journal_issue                   92
_journal_name_full               CrystEngComm
_journal_page_first              507
_journal_paper_doi               10.1039/b315065h
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C10 H5 F O3'
_chemical_formula_weight         192.14
_chemical_melting_point          170
_chemical_name_common            7-Fluoro-4-formylcoumarin
_chemical_name_systematic
;
7-Fluoro-4-formylcoumarin
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.792(3)
_cell_angle_beta                 102.163(3)
_cell_angle_gamma                93.126(3)
_cell_formula_units_Z            2
_cell_length_a                   5.7460(10)
_cell_length_b                   8.5520(10)
_cell_length_c                   9.212(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      1
_cell_volume                     399.95(12)
_computing_cell_refinement       'CAD 4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD 4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocaldo, 1995)'
_computing_molecular_graphics    'Diamond, 2.1c'
_computing_publication_material  'WINGX Publication routines (Farrugia, 1999) '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'omega/2theta '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1401
_diffrn_reflns_theta_full        23.99
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         2.50
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  'not measured'
_exptl_absorpt_correction_T_min  'not measured'
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             196
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.023(11)
_refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0895P)^2^+0.0286P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                671
_reflns_number_total             1260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b315065h.txt
_cod_data_source_block           7-fluoro-4-formylcoumarin
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216285