Poly[[aqua[μ~5~-5-(isonicotinamido)isophthalato][μ~4~-5-(isonicotinamido)isophthalato]holmium(III)silver(I)] dihydrate]
Nie, Xue; Qu, Jing-Nian; Acta Crystallographica Section E 68 (2012) m1004–m1005; doi:10.1107/S1600536812028620

data_2235688
_publ_section_title
;
 Poly[[aqua[\m~5~-5-(isonicotinamido)isophthalato][\m~4~-5-(isonicotinamido)isophthalato]holmium(III)silver(I)]
 dihydrate]
;
_journal_coeditor_code           XU5562
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1004
_journal_page_last               m1005
_journal_paper_doi               10.1107/S1600536812028620
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ag Ho (C14 H8 N2 O5)2 (H2 O)], 2H2 O'
_chemical_formula_moiety         'C28 H18 Ag Ho N4 O11, 2(H2 O)'
_chemical_formula_sum            'C28 H22 Ag Ho N4 O13'
_chemical_formula_weight         895.30
_chemical_name_systematic
;
Poly[[aqua[\m~5~-5-(isonicotinamido)isophthalato][\m~4~-5-
(isonicotinamido)isophthalato]holmium(III)silver(I)] dihydrate]
;
_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                73.914(2)
_cell_angle_beta                 70.6710(10)
_cell_angle_gamma                83.965(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8343(13)
_cell_length_b                   11.3087(15)
_cell_length_c                   13.723(2)
_cell_measurement_reflns_used    3132
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.12
_cell_volume                     1383.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7445
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    3.628
_exptl_absorpt_correction_T_max  0.7130
_exptl_absorpt_correction_T_min  0.5307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.371
_refine_diff_density_min         -1.555
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5273
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0397
_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^)+(0.065P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                4177
_reflns_number_total             5273
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5562.cif
_cod_data_source_block           I
_cod_database_code               2235688
_cod_database_fobs_code          2235688