Hexamethylenediammonium bis(β-phenylacrylate) dihydrate and hexamethylenediammonium 3,3'-(1,4-phenylene)diacrylate monohydrate
Kashino, Setsuo; Iwamoto, Tetsuyuki; Hirata, Suehide; Mizoguchi, Jun-Ichi; Acta Crystallographica Section C 50 (1994) 1741–1745; doi:10.1107/S0108270193014325

data_2010221
_publ_section_title
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 Hexamethylenediammonium bis(\b-phenylacrylate) dihydrate and
 hexamethylenediammonium 3,3'-(1,4-phenylene)diacrylate monohydrate
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1741
_journal_page_last               1745
_journal_paper_doi               10.1107/S0108270193014325
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C18 H28 N2 O5'
_chemical_formula_weight         352.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 106.82(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.558(2)
_cell_length_b                   46.03(2)
_cell_length_c                   7.418(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10.0
_cell_volume                     1816.6(13)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4690
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      1.29
_exptl_crystal_description       'Plate developed {010}'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       0.866E-6
_refine_ls_extinction_method     'Secondary extinction'
_refine_ls_goodness_of_fit_obs   1.41
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     339
_refine_ls_number_reflns         1545
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F~o~)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          1545
_reflns_number_total             4188
_reflns_observed_criterion       F>2.0\s(F)
_cod_data_source_file            oh1060.cif
_cod_data_source_block           oh1060_structure_2_of_2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^(F~o~)' 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~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1816.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010221