Bis(<i>N</i>,<i>N</i>'-diphenylbenzamidinium) fumarate
Orola, Liana; Veidis, Mikelis V.; Acta Crystallographica Section E 66 (2010) o1597–; doi:10.1107/S1600536810017708

data_2226596
_publ_section_title
;
 Bis(<i>N</i>,<i>N</i>'-diphenylbenzamidinium) fumarate
;
_journal_coeditor_code           NC2180
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1597
_journal_paper_doi               10.1107/S1600536810017708
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2C19 H17 N2 +, C4 H2 O4 2-'
_chemical_formula_moiety         '2(C19 H17 N2 +), C4 H2 O4 -'
_chemical_formula_sum            'C42 H36 N4 O4'
_chemical_formula_weight         660.78
_chemical_name_common            'N,N'-diphenylbenzamidinium fumarate'
_chemical_name_systematic
;
Bis(<i>N</i>,<i>N</i>'-diphenylbenzamidinium) fumarate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.3460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5972(3)
_cell_length_b                   8.8275(3)
_cell_length_c                   18.7710(7)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    120
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     1715.36(10)
_computing_cell_refinement       'SMART (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SMART (Bruker, 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            41010
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.042
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       'prism fragment'
_exptl_crystal_F_000             696.00
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.61
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4976
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.000632
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(F^2^) + ( 0.06P)^2^ + 0.63P]
where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1102
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                4876
_reflns_number_total             5009
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2180.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 

2019-10-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_moiety     'C19 H17 N2 +, 0.5(C4 H2 O4 -)'
_cod_original_formula_sum        'C21 H18 N2 O2'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     330.39
_cod_database_code               2226596
_cod_database_fobs_code          2226596