Dimethyl 1-cyanomethyl-1<i>H</i>-pyrazole-3,5-dicarboxylate
Qu, Zhi-Rong; Acta Crystallographica Section E 65 (2009) o1646–; doi:10.1107/S160053680902306X

data_2222388
_publ_section_title
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 Dimethyl 1-cyanomethyl-1<i>H</i>-pyrazole-3,5-dicarboxylate
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_journal_coeditor_code           KP2222
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1646
_journal_paper_doi               10.1107/S160053680902306X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C9 H9 N3 O4'
_chemical_formula_moiety         'C9 H9 N3 O4'
_chemical_formula_sum            'C9 H9 N3 O4'
_chemical_formula_weight         223.19
_chemical_name_systematic
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Dimethyl 1-cyanomethyl-1<i>H</i>-pyrazole-3,5-dicarboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                71.633(8)
_cell_angle_beta                 80.625(10)
_cell_angle_gamma                68.195(6)
_cell_formula_units_Z            2
_cell_length_a                   6.865(6)
_cell_length_b                   7.779(7)
_cell_length_c                   11.133(11)
_cell_measurement_temperature    293(2)
_cell_volume                     523.2(8)
_computing_cell_refinement       'CystalClear (Rigaku, 2005)'
_computing_data_collection       'CystalClear (Rigaku, 2005)'
_computing_data_reduction        'CystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5303
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.1700
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0630
_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^)+(0.0798P)^2^+0.0028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1767
_reflns_number_gt                1363
_reflns_number_total             2356
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2222.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
;
_cod_database_code               2222388
_cod_database_fobs_code          2222388