1,2-Dicyanobenzene. A Precursor of Phthalocyanines
Janczak, J.; Kubiak, R.; Acta Crystallographica Section C 51 (1995) 1399–1401; doi:10.1107/S0108270195001387

data_2003687
_publ_section_title
;
 1,2-Dicyanobenzene. A Precursor of Phthalocyanines
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1399
_journal_page_last               1401
_journal_paper_doi               10.1107/S0108270195001387
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_sum            'C8 H4 N2'
_chemical_formula_weight         128.1
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_atom_type_scat_source           'SHELXTL/PC (Sheldrick, 1990)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.584(3)
_cell_length_b                   3.894(1)
_cell_length_c                   6.955(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    295
_cell_measurement_theta_max      10
_cell_measurement_theta_min      6
_cell_volume                     340.81(13)
_diffrn_measurement_device
'Kuma KM-4 computer-controlled four-circle \k-axis'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            636
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      1.244
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_refine_diff_density_max         0.19
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       '\c = 0.0899(9)'
_refine_ls_extinction_method     'F~corr~ = F~o~/[(1 + 0.002\cF^2^)/sin\q]^1/4^'
_refine_ls_goodness_of_fit_obs   0.61
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     54
_refine_ls_number_reflns         259
_refine_ls_R_factor_obs          0.0501
_refine_ls_shift/esd_max         0.021
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.01F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0614
_reflns_number_observed          259
_reflns_number_total             355
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            ka1110.cif
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_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.01F^2^]' 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) + 0.01F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        340.8(2)
_cod_database_code               2003687