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_7702295
_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 Cd I2 N2 O'
_chemical_formula_sum            'C5 H14 Cd I2 N2 O'
_chemical_formula_weight         484.38
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/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                 94.510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.0470(10)
_cell_length_b                   10.6900(10)
_cell_length_c                   15.965(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     2389.9(5)
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material  'Platon 99 (Spek, 1999)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device       '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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2671
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.40
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.955
_exptl_absorpt_correction_T_max  .877
_exptl_absorpt_correction_T_min  .516
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_density_diffrn    2.692
_exptl_crystal_description       paralleopiped
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.00126(7)
_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_all   1.035
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         2113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_obs          0.0394
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0887
_refine_ls_wR_factor_obs         0.0800
_reflns_number_observed          1613
_reflns_number_total             2113
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b105984j.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7702295