Poly[aqua(μ-5'-carboxy-2,2'-bipyridine-5-carboxylato)dichloridorubidium(I)platinum(II)]
Hafizovic, Jasmina; Olsbye, Unni; Lillerud, Karl Petter; Acta Crystallographica Section E 63 (2007) m962–m964; doi:10.1107/S1600536807008902

data_2212991
_publ_section_title
Poly[aqua(\m-5'-carboxy-2,2'-bipyridine-5-carboxylato)dichloridorubidium(I)platinum(II)]
_journal_coeditor_code           SG2140
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m962
_journal_page_last               m964
_journal_paper_doi               10.1107/S1600536807008902
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pt Rb Cl2 (C12 H7 N2 O4) (H2 O)]'
_chemical_formula_moiety         'C12 H9 Cl2 N2 O5 Pt Rb'
_chemical_formula_sum            'C12 H9 Cl2 N2 O5 Pt Rb'
_chemical_formula_weight         612.67
_chemical_name_systematic
;
poly[aqua(\m-5'-carboxy-2,2'-bipyridine-5-
carboxylato)dichlororubidium(I)platinum(II)]
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.6710(10)
_cell_angle_beta                 69.2790(10)
_cell_angle_gamma                77.1820(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8859(10)
_cell_length_b                   9.4092(10)
_cell_length_c                   10.0290(11)
_cell_measurement_reflns_used    2953
_cell_measurement_temperature    313(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.18
_cell_volume                     763.33(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 Apex II CCD'
_diffrn_measurement_method       \w
_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  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5890
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    12.734
_exptl_absorpt_correction_T_max  0.3624
_exptl_absorpt_correction_T_min  0.1660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.272
_refine_diff_density_min         -2.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+5.7670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                2783
_reflns_number_total             2953
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2140.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_calc_flag' value 'D' changed to 'd' 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 

The following automatic conversions were performed:

'_atom_site_calc_flag' value 'D' changed to 'd' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2212991
_cod_database_fobs_code          2212991