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_7216281
_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 Cl O3'
_chemical_formula_weight         208.59
_chemical_melting_point          184
_chemical_name_common            6-Chloro-4-formylcoumarin
_chemical_name_systematic
;
6-Chloro-4-formylcoumarin
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.913(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0980(10)
_cell_length_b                   8.5800(10)
_cell_length_c                   14.328(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      1
_cell_volume                     864.3(2)
_computing_cell_refinement       'CAD 4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD 4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'X CAD4 (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_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1268
_diffrn_reflns_theta_full        22.47
_diffrn_reflns_theta_max         22.47
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.414
_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    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             424
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.130
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.0061(17)
_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   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0409P)^2^+0.2975P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                914
_reflns_number_total             1122
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            b315065h.txt
_cod_data_source_block           6-chloro-4-formylcoumarin
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7216281