Structures of <i>catena</i>-poly[(nitrato-<i>O</i>,<i>O</i>')silver(I)-μ-(di-2-pyridyl ketone-<i>N</i>:<i>N</i>')] and di-2-pyridyl ketone
Sommerer, S.O.; Westcott, B.L.; Abboud, K.A.; Acta Crystallographica Section C 50 (1994) 48–52; doi:10.1107/S0108270193006444

data_2009423
_publ_section_title
;
 Structures of
 <i>catena</i>-poly[(nitrato-<i>O</i>,<i>O</i>')silver(I)-\m-(di-2-pyridyl
 ketone-<i>N</i>:<i>N</i>')] and di-2-pyridyl ketone
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              48
_journal_page_last               52
_journal_paper_doi               10.1107/S0108270193006444
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C11 H9 N2 O1,B1 F4'
_chemical_formula_sum            'C11 H9 B F4 N2 O'
_chemical_formula_weight         272.01
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 97.160(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.314(2)
_cell_length_b                   13.402(2)
_cell_length_c                   7.2120(10)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1180.9(3)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1991)'
_computing_data_collection       SHELXTL-Plus
_computing_data_reduction        SHELXTL-Plus
_computing_molecular_graphics    SHELXTL-Plus
_computing_structure_refinement
;SHELX76 (Sheldrick, 1976) (full-matrix least squares). Geometric and
parameter tables: FUER (Larson, 1993)
;
_computing_structure_solution    'SHELXTL-Plus (direct methods)'
_diffrn_measurement_device       'Seimens P3m/V'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0119
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2977
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 96
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.14
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       Plates
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.19
_refine_ls_goodness_of_fit_obs   1.87
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     241
_refine_ls_number_reflns         1461
_refine_ls_R_factor_obs          0.0526
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0597
_reflns_number_observed          1461
_reflns_number_total             2725
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            st1055.cif
_cod_data_source_block           st1055_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0004F]^2^'
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^(F) +
0.0004F]^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C11 H9 B1 F4 N2 O1'
_cod_database_code               2009423