Crystal structure of 6-(4-difluoromethoxy-3-methoxy-phenyl)-3(2H)- pyridazinone, C~12~H~10~F~2~N~2~O~3~
Doyle, C. R.; Zimmerman, M. D.; Chruszcz, M.; Cymborowski, M.; Gawlicka-Chruszcz, A.; Minor, W.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 359–360; doi:

data_8102011
_publ_section_title
;
Crystal structure of 6-(4-difluoromethoxy-3-methoxy-phenyl)-3(2H)-
pyridazinone, C~12~H~10~F~2~N~2~O~3~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              359
_journal_page_last               360
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C12 H10 F2 N2 O3'
_chemical_formula_sum            'C12 H10 F2 N2 O3'
_chemical_formula_weight         268.22
_chemical_name_common            Zardaverine
_chemical_name_systematic
' 6-(4-difluoromethoxy-3-methoxyphenyl)-3(2H)-pyridazinone'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                sm
_audit_conform_dict_location     ftp://ftp.iucr.ac.uk/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-05-10
_audit_creation_method
'HKL-2000-CIF automatic completion and interactive editing'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.991(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.239(1)
_cell_length_b                   15.838(1)
_cell_length_c                   10.099(1)
_cell_measurement_radiation      'Cu K\a'
_cell_measurement_reflns_used    41088
_cell_measurement_temperature    109(2)
_cell_measurement_theta_max      72.32
_cell_measurement_theta_min      5.20
_cell_measurement_wavelength     1.54179
_cell_volume                     1157.2(2)
_computing_cell_refinement       'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
 HKL-2000 (Otwinowski & Minor, 1997), ORTEPIII (Burnett & Johnson)
 and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_structure_refinement
'SHELXL-97 (Sheldrick, 1997) and HKL-2000 (Otwinowski & Minor, 1997)'
_computing_structure_solution
'SHELXS-97 (Sheldrick, 1997) and HKL-2000 (Otwinowski & Minor, 1997)'
_diffrn_ambient_temperature      109(2)
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            RAXIS3S
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
' 5.00 degrees, 60.0 sec, detector distance 127.38 mm'
_diffrn_measurement_device       'oscillation camera'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w, \c offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_polarisn_ratio -0.11
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54179
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            41088
_diffrn_reflns_reduction_process
;Data was merged using Denzo and Scalepack by evaluating a new profile for
 each reflection based on spots lying within a pre-specified radius.
;
_diffrn_reflns_theta_full        72.32
_diffrn_reflns_theta_max         72.32
_diffrn_reflns_theta_min         5.20
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski et al., 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             552.0
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_exptl_crystals_number           1
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0046(8)
_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   1.040
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0585P)^2^+0.1893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                2027
_reflns_number_total             2228
_reflns_observed_criterion       >-3sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1826.cff
_cod_data_source_block           sm
_cod_depositor_comments
;
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_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8102011