Flexibility in co-ordinative behaviour of N-(3-hydroxypropyl)ethane-1,2-diamine toward cadmium(ii) halides: syntheses, crystal structures and solid state thermal studies
Inamur Rahaman Laskar; Golam Mostafa; Tapas Kumar Maji; Debasis Das; Alan J. Welch; Nirmalendu Ray Chaudhuri; Journal of the Chemical Society, Dalton Transactions  (2002) 1066–1071; doi:10.1039/B105984J

data_7702294
_publ_section_title
;
 Flexibility in co-ordinative behaviour of
 N-(3-hydroxypropyl)ethane-1,2-diamine toward cadmium(ii) halides:
 syntheses, crystal structures and solid state thermal studies
;
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1066
_journal_page_last               1071
_journal_paper_doi               10.1039/B105984J
_journal_year                    2002
_chemical_formula_moiety         'C5 H14 Br2 Cd N2 O'
_chemical_formula_sum            'C5 H14 Br2 Cd N2 O'
_chemical_formula_weight         390.40
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.113(3)
_cell_length_b                   7.187(3)
_cell_length_c                   16.420(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     1033.6(7)
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994),'
_computing_publication_material  'Platon99 (Spek, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4 diffracometer'
_diffrn_measurement_method       \w-2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1812
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.33
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.798
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.336
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_density_diffrn    2.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       paralleopiped
_exptl_crystal_F_000             736
_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .13
_refine_diff_density_max         0.933
_refine_diff_density_min         -2.081
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0346
_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 w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+4.8454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                1682
_reflns_number_total             1812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105984j.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        1033.6(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7702294