7-Hydroxy-4-methylcoumarin monohydrate
Jasinski, Jerry P.; Woudenberg, Richard C.; Acta Crystallographica Section C 50 (1994) 1952–1953; doi:10.1107/S0108270194005822

data_2010291
_publ_contact_author
;
    Dr. Jerry P. Jasinski
    Chemistry Department
    Keene State College
    229 Main St.
    Keene, New Hampshire 03431  USA
;
_publ_section_title
;
 7-Hydroxy-4-methylcoumarin monohydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1952
_journal_page_last               1953
_journal_paper_doi               10.1107/S0108270194005822
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C10 H8 O3, H2 O'
_chemical_formula_sum            'C10 H10 O4'
_chemical_formula_weight         194.19
_chemical_name_systematic
;
7-Hydroxy-4-methylcoumarin monohydrate
;
_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'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 105.300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.106(2)
_cell_length_b                   11.335(2)
_cell_length_c                   11.817(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      50.0
_cell_measurement_theta_min      45.0
_cell_volume                     918.1(3)
_computing_cell_refinement       ' MSC/AFC Diffractometer Control Software'
_computing_data_collection
; MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
' TEXSAN PROCESS (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics
' VAXSTATION 3520 (Digital Equipment Corporation, 1990)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       '\w scans with profile analysis'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  XX
_diffrn_reflns_av_sigmaI/netI    .017
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2395
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         5.00
_diffrn_standards_decay_%        -0.70
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.1023
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   \y
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.90
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       8.3852E-6
_refine_ls_extinction_method     'Type 2 Gaussian isotropic (Zachariasen, 1963)'
_refine_ls_goodness_of_fit_obs   1.741
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1356
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.0624
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^F~o~^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          1356
_reflns_number_total             2227
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            hh1047.cif
_cod_data_source_block           HH1047
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 24 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 4F~o~^2^/\s^2^F~o~^2^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^F~o~^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010291