Self-Assembly of 1-D Chains of Different Topologies Using the Hydrogen-Bonded Inorganic Supramolecular Synthons N-H...Cl2M or N-H...Cl3M
Juan C. Mareque Rivas; Lee Brammer; Inorganic Chemistry 37 (1998) 4756–4757; doi:10.1021/ic9805269

data_4323027
_publ_section_title
;
 Self-Assembly of 1-D Chains of Different Topologies Using the
 Hydrogen-Bonded Inorganic Supramolecular Synthons N-H...Cl2M or
 N-H...Cl3M
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4756
_journal_page_last               4757
_journal_paper_doi               10.1021/ic9805269
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C6 H14 N2, Pt Cl4'
_chemical_formula_sum            'C6 H14 Cl4 N2 Pt'
_chemical_formula_weight         451.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                79.000(1)
_cell_angle_beta                 83.517(1)
_cell_angle_gamma                71.672(1)
_cell_formula_units_Z            2
_cell_length_a                   6.7139(1)
_cell_length_b                   6.8680(1)
_cell_length_c                   13.4628(1)
_cell_measurement_reflns_used    4628
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      3.09
_cell_volume                     577.533(13)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXTL (Siemens, 1994)'
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7073
_diffrn_reflns_theta_max         29.8
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    13.031
_exptl_absorpt_correction_T_max  0.2888
_exptl_absorpt_correction_T_min  0.4055
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Absorption correction was based upon symmetry equivalent and 
repeated intensity measurements using the program SADABS 
(Sheldrick, 1995), which is based upon the method of 
Blessing (Blessing, 1995).
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.594
_exptl_crystal_description       'irrregular piece'
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.113
_refine_diff_density_min         -1.510
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_obs          0.0241
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0603
_refine_ls_wR_factor_obs         0.0545
_reflns_number_observed          2208
_reflns_number_total             3008
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9805269_2.cif
_cod_data_source_block           lee16097
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0250P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        577.53(1)
_cod_database_code               4323027