Synthesis and characterisation of infinite co-ordination networks from flexible dipyridyl ligands and cadmium salts †
Plater, M. John; Foreman, Mark R. St. J.; Gelbrich, Thomas; Coles, Simon J.; Hursthouse, Michael B.; Journal of the Chemical Society, Dalton Transactions  (2000) 3065–; doi:10.1039/b002251i

data_7009600
_publ_section_title
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 Synthesis and characterisation of infinite co-ordination networks from
 flexible dipyridyl ligands and cadmium salts&#x200A;&#x2020;
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_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3065
_journal_paper_doi               10.1039/b002251i
_journal_year                    2000
_chemical_formula_sum            'C39 H56.4 Cd2 N6 O15.2 S2'
_chemical_formula_weight         1141.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.8410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8375(7)
_cell_length_b                   15.7403(8)
_cell_length_c                   22.0228(8)
_cell_measurement_temperature    150(2)
_cell_volume                     4739.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1050
_diffrn_reflns_av_sigmaI/netI    0.1059
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41088
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  0.9017
_exptl_absorpt_correction_T_min  0.8165
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.278
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         7372
_refine_ls_number_restraints     296
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+30.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                4417
_reflns_number_total             7372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b002251i.txt
_cod_data_source_block           s92-3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C39 H56.40 Cd2 N6 O15.20 S2'
_cod_database_code               7009600