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_4504841
_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 H13 Br8 Cd3 N2 O1.59'
_chemical_formula_weight         1079.07
_chemical_name_systematic
; 
 (N-methylethylenediammonium hydrate)octabromide-
tricadmate(II) hydrate 
;
_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                76.223(2)
_cell_angle_beta                 81.478(2)
_cell_angle_gamma                67.596(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0197(8)
_cell_length_b                   10.3911(10)
_cell_length_c                   13.4772(13)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.53
_cell_volume                     1006.39(17)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  '&#x0091;CCD 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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9347
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.16
_diffrn_standards_interval_time  '&#x0091;beginning and end&#x0092;'
_diffrn_standards_number         '&#x0092;50 frames&#x0092;'
_exptl_absorpt_coefficient_mu    19.013
_exptl_absorpt_correction_type   &#x0091;emperical&#x0092;
_exptl_absorpt_process_details   &#x0091;SADABS&#x0092;
_exptl_crystal_colour            &#x0091;colorless&#x0092;
_exptl_crystal_density_diffrn    3.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       &#x0091;platelet&#x0092;
_exptl_crystal_F_000             963
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       0.00043(9)
_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   0.941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         3551
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          2.375
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                2314
_reflns_number_total             3551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg030059s_s1.cif
_cod_data_source_block           bt357b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504841