<i>N</i>-Cyano-<i>N</i>'-(4-methoxyphenyl)guanidine
Cunningham, Ian D.; Wan, Nan Chi; Povey, David C.; Smith, Gallienus W.; Cox, Brian G.; Acta Crystallographica Section C 53 (1997) 984–985; doi:10.1107/S0108270197003065

data_2006276
_publ_section_title
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 <i>N</i>-Cyano-<i>N</i>'-(4-methoxyphenyl)guanidine
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              984
_journal_page_last               985
_journal_paper_doi               10.1107/S0108270197003065
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C9 H10 N4 O'
_chemical_formula_weight         190.21
_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_type_scat_source           IntTabIV
_cell_angle_alpha                111.21(4)
_cell_angle_beta                 92.02(4)
_cell_angle_gamma                107.74(4)
_cell_formula_units_Z            2
_cell_length_a                   6.904(3)
_cell_length_b                   8.431(3)
_cell_length_c                   9.555(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13
_cell_measurement_theta_min      7
_cell_volume                     487.2(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Frenz, 1983)'
_computing_structure_refinement  SDP
_computing_structure_solution    'SDP, MULTAN78 (Main et al., 1978)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1909
_diffrn_reflns_theta_max         26.0
_diffrn_standards_decay_%        11.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.026
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1340
_refine_ls_R_factor_obs          .058
_refine_ls_shift/esd_max         0.16
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+(0.5F)^2^+5.0]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .076
_reflns_number_observed          1340
_reflns_number_total             1909
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bm1034.cif
_cod_data_source_block           bm1034a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+(0.5F)^2^+5.0]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+(0.5F)^2^+5.0]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        487.2(11)
_cod_database_code               2006276