Structural influence of cis and trans coordination modes of multi-modal ligands upon coordination polymer dimensionality
Oxtoby, Neil S.; Blake, Alexander J.; Champness, Neil R.; Wilson, Claire; Dalton Transactions  (2003) 3838–; doi:10.1039/b310754j

data_7013626
_publ_section_title
;
 Structural influence of cis and trans coordination modes of
 multi-modal ligands upon coordination polymer dimensionality
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              3838
_journal_paper_doi               10.1039/b310754j
_journal_year                    2003
_chemical_formula_moiety         'C10 H6 N8 2(Ag N O3)'
_chemical_formula_sum            'C10 H6 Ag2 N10 O6'
_chemical_formula_weight         577.99
_chemical_name_common
'Silver (i) nitrate 3,6-Di-2-pyrazyl-1,2,4,5-tetrazine'
_chemical_name_systematic
;

Silver (I) nitrate 3,6-Di-2-pyrazyl-1,2,4,5-tetrazine

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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   'difference Fourier synthesis'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.371(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.289(2)
_cell_length_b                   9.072(2)
_cell_length_c                   15.302(3)
_cell_measurement_reflns_used    2944
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.91
_cell_volume                     1530.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART v5.625 (2001)'
_computing_data_reduction        'Bruker SAINT v6.02a (2001)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL; PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.028
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13465
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.621
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS v2.03 (2001)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.79
_refine_diff_density_min         -1.09
_refine_diff_density_rms         0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.036P)^2^+13.845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                1675
_reflns_number_total             1917
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b310754j.txt
_cod_data_source_block           AGNODP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.036P)^2^+13.845P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.036P)^2^+13.845P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geometrically placed' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1530.7(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7013626