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_7702293
_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_compound_source        'see text'
_chemical_formula_moiety         'C5 H14 Cd Cl2 N2 O'
_chemical_formula_sum            'C5 H14 Cd Cl2 N2 O'
_chemical_formula_weight         301.49
_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_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.97(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0338(9)
_cell_length_b                   9.4550(1)
_cell_length_c                   13.122(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      61
_cell_measurement_theta_min      5
_cell_volume                     991.3(3)
_computing_cell_refinement       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics
'PLATON-99 (SPEK, 1999) & ZORTEP (Zsolnai, 1995)'
_computing_publication_material  'PLATON (Spek, 1999)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'CAD4 Enraf-Nonius diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2186
_diffrn_reflns_reduction_process
;
?
;
_diffrn_reflns_theta_full        74.95
_diffrn_reflns_theta_max         74.95
_diffrn_reflns_theta_min         5.54
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    22.229
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       paralleopiped
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.53
_refine_diff_density_max         2.374
_refine_diff_density_min         -4.200
_refine_diff_density_rms         0.319
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_coef       0.0081(6)
_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   1.030
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0581
_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^)+(0.1267P)^2^+1.2020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                2011
_reflns_number_total             2040
_reflns_threshold_expression     I>2\\s(I)
_cod_data_source_file            b105984j.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1267P)^2^+1.2020P] 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^)+(0.1267P)^2^+1.2020P] 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      'P 21/c'
_cod_database_code               7702293