Solvent Control in the Synthesis of 3,6-Bis(pyridin-3-yl)-1,2,4,5-tetrazine-Bridged Cadmium(II) and Zinc(II) Coordination Polymers
Matthew A. Withersby; Alexander J. Blake; Neil R. Champness; Paul A. Cooke; Peter Hubberstey; Wan-Sheung Li; Martin Schröder; Inorganic Chemistry 38 (1999) 2259–2266; doi:10.1021/ic980898h

data_4321988
_publ_section_title
;
 Solvent Control in the Synthesis of
 3,6-Bis(pyridin-3-yl)-1,2,4,5-tetrazine-Bridged Cadmium(II) and Zinc(II)
 Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2259
_journal_page_last               2266
_journal_paper_doi               10.1021/ic980898h
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source
;

;
_chemical_formula_moiety         ' C14 H16 Cd1 N8 O8 '
_chemical_formula_sum            'C14 H16 Cd N8 O8'
_chemical_formula_weight         536.73
_chemical_melting_point          ?
_chemical_name_systematic
;
 {[Cd(mu-(3,6-bis(pyridin-3-yl)-1,2,4,5-tetrazine)(NO3)2(MeOH)2]}n
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             98-06-17
_audit_creation_method           CRYSTALS
_cell_angle_alpha                74.510
_cell_angle_beta                 86.960
_cell_angle_gamma                86.500
_cell_formula_units_Z            2
_cell_length_a                   9.011
_cell_length_b                   9.338
_cell_length_c                   11.941
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      17.45
_cell_measurement_theta_min      14.05
_cell_volume                     965.765
_computing_cell_refinement       'STADI4 (Stoe & Cie 1995a)'
_computing_data_collection       'STADI4 (Stoe & Cie 1995a)'
_computing_data_reduction
;
X-RED (Stoe & Cie, 1995b)
CRYSTALS (Watkin et al, 1996)
;
_computing_molecular_graphics    'CAMERON (Watkin, Prout and Pearce, 1996)'
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin et al, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin et al, 1996)
;
_computing_structure_solution    'SIR92 (Altomare, et al, 1994)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device       'STOE STADI4 4-circle diffractometer'
_diffrn_measurement_method       omega-theta
_diffrn_radiation_detector       'NaI (Tl) scintillation counter'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_polarisn_norm  90.0
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5650
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        3.9
_diffrn_standards_interval_time  '60 minutes'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.19
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            ' red '
_exptl_crystal_density_diffrn    1.85
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'irregular block '
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.06
_refine_diff_density_min         -1.15
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_all   1.097
_refine_ls_goodness_of_fit_obs   1.2341
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_obs          0.0224
_refine_ls_shift/esd_max         0.084394
_refine_ls_structure_factor_coef F**2
_refine_ls_wR_factor_all         0.0280
_refine_ls_wR_factor_obs         0.0277
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              14
_reflns_limit_l_min              -14
_reflns_number_observed          5551
_reflns_number_total             5609
_reflns_observed_criterion       >2.00\s(I)
_cod_data_source_file            ic980898h_1.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

Setting the value of '_diffrn_ambient_temperature' to '150' as per
original publication.

Andrius Merkys
2018-01-15
;
_cod_original_cell_volume        965.77
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C14 H16 Cd1 N8 O8 '
_cod_database_code               4321988