From crystal to crystal: a new polymorph of (4-carboxylatopyridine)silver(i) by topotactic dehydration of its monohydrate
Kalf, Irmgard; Mathieu, Patrick; Englert, Ulli; New Journal of Chemistry 34 (2010) 2491–; doi:10.1039/c0nj00144a

data_7053541
_publ_section_title
;
 From crystal to crystal: a new polymorph of
 (4-carboxylatopyridine)silver(i) by topotactic dehydration of its
 monohydrate
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2491
_journal_paper_doi               10.1039/c0nj00144a
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C6 H4 Ag N O2'
_chemical_formula_sum            'C6 H4 Ag N O2'
_chemical_formula_weight         229.97
_chemical_name_common            'compound 2alpha'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.790(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.6484(7)
_cell_length_b                   10.844(2)
_cell_length_c                   14.425(3)
_cell_measurement_reflns_used    1934
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.67
_cell_measurement_theta_min      2.35
_cell_volume                     569.45(19)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w scans'
_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  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6745
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    3.453
_exptl_absorpt_correction_T_max  0.9341
_exptl_absorpt_correction_T_min  0.3614
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'PLATON (Spek, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.611
_refine_diff_density_min         -1.194
_refine_diff_density_rms         .197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                979
_reflns_number_total             1254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00144a.txt
_cod_data_source_block           2alpha
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7053541