New linked macrocyclic systems. Interaction of palladium(ii) and platinum(ii) with tri-linked N2S2-donor macrocycles and their single-ring analogues
Atkinson, Ian M.; Chartres, Jy D.; Groth, Andrew M.; Lindoy, Leonard F.; Lowe, Mark P.; Meehan, George V.; Skelton, Brian W.; White, Allan H.; Journal of the Chemical Society, Dalton Transactions  (2001) 2801–; doi:10.1039/b104492n

data_7702647
_publ_section_title
;
 New linked macrocyclic systems. Interaction of palladium(ii) and
 platinum(ii) with tri-linked N2S2-donor macrocycles and their single-ring
 analogues
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2801
_journal_paper_doi               10.1039/b104492n
_journal_year                    2001
_chemical_formula_sum            'C19 H32 F12 N2 P2 Pd S2'
_chemical_formula_weight         748.95
_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                90.00000
_cell_angle_beta                 92.00(4)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   8.712(3)
_cell_length_b                   9.094(2)
_cell_length_c                   34.48(2)
_cell_measurement_reflns_used    8
_cell_measurement_temperature    293
_cell_measurement_theta_max      24
_cell_measurement_theta_min      23.5
_cell_volume                     2730.1(19)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  xtal
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;; 
CAD4 diffractometer
;
_diffrn_measurement_method       '2\q-\w scans'
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .024
_diffrn_reflns_av_sigmaI/netI    .027
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            8410
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  .57
_exptl_absorpt_correction_T_min  .53
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
XTAL absorb                
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          .75
_exptl_crystal_size_mid          .65
_exptl_crystal_size_min          .65
_refine_diff_density_max         1.32
_refine_diff_density_min         -.818
_refine_ls_extinction_coef       12186(536)
_refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.207
_refine_ls_goodness_of_fit_ref   1.33
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6948
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .05
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .054
_refine_ls_shift/su_mean         .005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .053
_refine_ls_wR_factor_ref         .052
_reflns_d_resolution_high        .711
_reflns_d_resolution_low         8.793
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              48
_reflns_limit_l_min              -48
_reflns_number_gt                6948
_reflns_number_observed          7043
_reflns_number_total             7957
_reflns_threshold_expression     'I    > 2.00 sig(I   )'
_cod_data_source_file            b104492n.txt
_cod_data_source_block           llsyd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_matrix_type' value 'atom_block' was changed to
'atomblock' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2730(2)
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      P_1_21/c_1
_cod_original_formula_sum        'C19 H32 F12 N2 P2 Pd1 S2'
_cod_database_code               7702647