Use of π–π forces to steer the assembly of chromone derivatives into hydrogen bonded supramolecular layers: crystal structures and Hirshfeld surface analyses
Seth, Saikat Kumar; Sarkar, Debayan; Kar, Tanusree; CrystEngComm 13 (2011) 4528–; doi:10.1039/c1ce05037k

data_7206174
_publ_section_title
;
 Use of \p--\p forces to steer the assembly of chromone derivatives
 into hydrogen bonded supramolecular layers: crystal structures and
 Hirshfeld surface analyses
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              4528
_journal_paper_doi               10.1039/c1ce05037k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C11 H10 O3'
_chemical_formula_weight         190.19
_chemical_name_systematic
;
7-methoxy-5-methyl-4H-chromen-4-one
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 95.841(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.8431(4)
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_cell_length_c                   11.3553(11)
_cell_measurement_reflns_used    1600
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      1.5
_cell_volume                     878.72(15)
_computing_cell_refinement       'BRUKER SMART APEX II'
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_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics
'ORTEP-3 for Windows (Version 1.06) and CAMERON'
_computing_publication_material  'SHELXL97 and PARST 95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEX II CCD AREA DETECTOR'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_min       -4
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_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.105
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_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       PLATE
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+0.3577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            c1ce05037k.txt
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_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        878.73(15)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7206174