M2(H2O)[μ10-C6H2(COO)4] (M= Ba2+, Pb2+) - Two Isotypic Three-Dimensional Coordination Polymers with a Layer-like Separation between Anions and Cations
Köferstein, Roberto; Robl, Christian; Zeitschrift für anorganische und allgemeine Chemie 641 (2015) 1150–; doi:10.1002/zaac.201500050

data_1549531
_publ_section_title
;
 M2(H2O)[\m10-C6H2(COO)4] (M= Ba2+, Pb2+) - Two Isotypic Three-Dimensional
 Coordination Polymers with a Layer-like Separation between Anions and
 Cations
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur anorganische und allgemeine Chemie'
_journal_page_first              1150
_journal_paper_doi               10.1002/zaac.201500050
_journal_volume                  641
_journal_year                    2015
_chemical_formula_sum            'C10 H4 O9 Pb2'
_chemical_formula_weight         682.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 113.590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5670(10)
_cell_length_b                   17.228(2)
_cell_length_c                   8.902(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1063.5(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1246
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    31.672
_exptl_crystal_density_diffrn    4.263
_exptl_crystal_F_000             1200
_refine_diff_density_max         3.414
_refine_diff_density_min         -4.925
_refine_diff_density_rms         0.510
_refine_ls_extinction_coef       0.0025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.706
_refine_ls_goodness_of_fit_obs   1.800
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1161
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.662
_refine_ls_restrained_S_obs      1.747
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_obs          0.0418
_refine_ls_shift/esd_max         -0.010
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1062
_refine_ls_wR_factor_obs         0.1042
_reflns_number_observed          1016
_reflns_number_total             1161
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            PBPYRO2.cif
_cod_data_source_block           pbpyro2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_database_code               1549531