Crystal structure of (±)-[<i>trans</i>-cyclohexane-1,2-diylbis(azanediyl)]diphosphonium dibromide dichloromethane disolvate
Rodríguez Álvarez, Aurora; Tlahuext, Hugo; Grévy, Jean-Michel; Acta Crystallographica Section E 72 (2016) 559–562; doi:10.1107/S2056989016004576

data_2241622
_publ_section_title
;
 Crystal structure of
 (+-)-[<i>trans</i>-cyclohexane-1,2-diylbis(azanediyl)]diphosphonium
 dibromide dichloromethane disolvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              559
_journal_page_last               562
_journal_paper_doi               10.1107/S2056989016004576
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C42 H42 N2 P2 2+, 2Br -, 2C H2 Cl2'
_chemical_formula_moiety         'C42 H42 N2 P2 2+, 2(Br -), 2(C H2 Cl2)'
_chemical_formula_sum            'C44 H46 Br2 Cl4 N2 P2'
_chemical_formula_weight         966.39
_chemical_name_systematic
;
(+-)-[<i>trans</i>-Cyclohexane-1,2-diylbis(azanediyl)]diphosphonium
dibromide dichloromethane disolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 114.2547(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1911(2)
_cell_length_b                   14.9027(2)
_cell_length_c                   18.4492(2)
_cell_measurement_reflns_used    13228
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.5220
_cell_measurement_theta_min      2.6110
_cell_volume                     4309.35(10)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 8.0769
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an EosS2 detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16763
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.722
_diffrn_reflns_theta_min         4.093
_exptl_absorpt_coefficient_mu    5.630
_exptl_absorpt_correction_T_max  0.602
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.544
_refine_diff_density_min         -1.497
_refine_ls_extinction_coef       0.00026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4256
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+29.4173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                4203
_reflns_number_total             4256
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5441sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4309.34(10)
_cod_database_code               2241622
_cod_database_fobs_code          2241622