Retro-Crystal Engineering Analysis of TwoN-Methylethylenediammonium Cadmium Halide Salts Obtained by Dimensional Reduction and Recombination of the Hexagonal CdX2Lattice
Thorn, Adrienne; Willett, Roger D.; Twamley, Brendan; Crystal Growth & Design 5 (2005) 673–; doi:10.1021/cg030059s

data_4504840
_publ_section_title
;
 Retro-Crystal Engineering Analysis of TwoN-Methylethylenediammonium
 Cadmium Halide Salts Obtained by Dimensional Reduction and Recombination
 of the Hexagonal CdX2Lattice
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              673
_journal_paper_doi               10.1021/cg030059s
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C3 H16 Cd2 Cl6 N2 O2'
_chemical_formula_weight         549.68
_chemical_name_systematic
; 
 Bis(N-methylethylenediammonium hydrate)dodecachloro-
Tetracadmate(II) dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.402(2)
_cell_angle_beta                 97.426(2)
_cell_angle_gamma                107.732(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7129(8)
_cell_length_b                   9.6624(11)
_cell_length_c                   13.4553(16)
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.53
_cell_volume                     775.01(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  '&#x0091;CCD area detector&#x0092;'
_diffrn_measurement_method       '&#x0091;phi and omega&#x0092;'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7144
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.35
_diffrn_standards_interval_time  '&#x0091;beginning and edn&#x0092;'
_diffrn_standards_number         '&#x0091;50 frames&#x0092;'
_exptl_absorpt_coefficient_mu    3.762
_exptl_absorpt_correction_type   &#x0091;empirical&#x0092;
_exptl_absorpt_process_details   &#x0091;SADABS&#x0092;
_exptl_crystal_colour            &#x0091;colorless&#x0092;
_exptl_crystal_density_diffrn    2.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       &#x0091;needle&#x0092;
_exptl_crystal_F_000             524
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2709
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [0.00000+1.00000exp(1.50(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.4659*P+(0.0317P)^2^+0.0000sin\q/\l] 
 where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                1992
_reflns_number_total             2709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg030059s_s1.cif
_cod_data_source_block           p1b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504840