Crystal structure of 2-carboxybenzaldehyde furan-2-carbohydrazide methanol hemisolvate, C~13~H~10~N~2~O~4~ · 0~.~5CH~3~OH
Tai, Xi-Shi; Yin, Jie; Kong, Fan-Yuan; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 401–402; doi:

data_8102187
_publ_section_title
;
Crystal structure of 2-carboxybenzaldehyde furan-2-carbohydrazide 
methanol hemisolvate, C~13~H~10~N~2~O~4~ &#x00B7; 0~.~5CH~3~OH
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              401
_journal_page_last               402
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     'C13H10N2O4 &#x00B7; 0.5CH3OH'
_chemical_formula_sum            'C13.5 H12 N2 O4.5'
_chemical_formula_weight         274.25
_chemical_name_systematic
; 
2-carboxybenzaldehyde furan-2-carbohydrazide methanol hemisolvate
;
_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                107.309(3)
_cell_angle_beta                 101.878(3)
_cell_angle_gamma                92.192(2)
_cell_formula_units_Z            4
_cell_length_a                   9.1625(13)
_cell_length_b                   10.8104(19)
_cell_length_c                   14.190(2)
_cell_measurement_reflns_used    2103
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.834
_cell_measurement_theta_min      2.863
_cell_volume                     1305.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7356
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9506
_exptl_absorpt_correction_T_min  0.0688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0530P)^2^+0.3270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                2967
_reflns_number_total             5016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2108.cff
_cod_data_source_block           070603b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1305.7(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102187