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_4323028
_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
;
_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_sum            'C6 H13 Cl3 N2 Pt'
_chemical_formula_weight         414.62
_chemical_name_systematic
; 
 ? 
;
_chemical_temperature_decomposition 533
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.035(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5973(1)
_cell_length_b                   11.8324(2)
_cell_length_c                   13.6331(1)
_cell_measurement_reflns_used    8070
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.78
_cell_measurement_theta_min      2.30
_cell_volume                     1040.83(3)
_computing_cell_refinement       'SMART (Siemens, 1994'
_computing_data_collection       'SMART (Siemens, 1994'
_computing_data_reduction        'SMART (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      298(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  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13395
_diffrn_reflns_theta_max         30.78
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    14.200
_exptl_absorpt_correction_T_max  0.564572
_exptl_absorpt_correction_T_min  0.335965
_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            yellow
_exptl_crystal_density_diffrn    2.646
_exptl_crystal_description       needle
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.394
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.012
_refine_ls_goodness_of_fit_obs   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         3052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_restrained_S_obs      1.051
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_obs          0.0281
_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^)+(0.0240P)^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         0.0552
_reflns_number_observed          2393
_reflns_number_total             3052
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9805269_3.cif
_cod_data_source_block           lee15497
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0240P)^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^)+(0.0240P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1040.83(2)
_cod_database_code               4323028