Bis(hexadecylpyridinium) Bis(3,6-dichloro-4,5- dihydroxy-3,5-cyclohexadiene-1,2-dionato-κ^2^O^4^,O^5^)]beryllium
Burzlaff, Hans; Lange, Joachim; Spengler, Roland; Karayannis, Miltiadis I.; Veltsistas, Panos G.; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 190–193; doi:10.1107/S0108270194006530

data_2003214
_publ_section_title
;
 Bis(hexadecylpyridinium) Bis(3,6-dichloro-4,5-
dihydroxy-3,5-cyclohexadiene-1,2-dionato-\k^2^O^4^,O^5^)]beryllium
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              190
_journal_page_last               193
_journal_paper_doi               10.1107/S0108270194006530
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     ' 2C21 H38 N [Be(C6 Cl2 O4)2]'
_chemical_formula_sum            'C54 H76 Be Cl4 N2 O8'
_chemical_formula_weight         1032.03
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.981(3)
_cell_angle_beta                 80.177(3)
_cell_angle_gamma                78.517(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3254(3)
_cell_length_b                   11.2915(2)
_cell_length_c                   25.0237(5)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293
_cell_measurement_theta_max      10.6
_cell_measurement_theta_min      7.4
_cell_volume                     2815.2(4)
_diffrn_measurement_device
'rebuilt Philips PW1100 diffractometer (Gomm, 199'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a1'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18804
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.2592
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   'gaussian integration (Busing & Levy, 1957)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          .31
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .13
_refine_diff_density_max         .31
_refine_diff_density_min         -.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.44
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     851
_refine_ls_number_reflns         4863
_refine_ls_R_factor_obs          0.068
_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         0.032
_reflns_number_observed          4863
_reflns_number_total             9401
_reflns_observed_criterion       F>1.4\s(F)
_cod_depositor_comments
;
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 
;
_cod_original_formula_sum        'C54 H76 Be1 Cl4 N2 O8'
_cod_database_code               2003214