Cobalt and cadmium coordination polymers formed with the multimodal ligand 3,6-di-pyrazin-2-yl-(1,2,4,5)-tetrazine
Oxtoby, Neil S.; Champness, Neil R.; Wilson, Claire; CrystEngComm 7 (2005) 284–; doi:10.1039/b502209f

data_7203753
_publ_section_title
;
 Cobalt and cadmium coordination polymers formed with the multimodal
 ligand 3,6-di-pyrazin-2-yl-(1,2,4,5)-tetrazine
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              284
_journal_paper_doi               10.1039/b502209f
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety
;
C5 H3 Cl1.5 Co0.75 N4 (C0.5 H1 Cl1) (C0.25 H 0.38 N0.13)
;
_chemical_formula_sum            'C5.75 H4.38 Cl2.5 Co0.75 N4.13'
_chemical_formula_weight         264.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 103.150(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.856(2)
_cell_length_b                   20.231(2)
_cell_length_c                   7.0472(7)
_cell_measurement_reflns_used    2403
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.425
_cell_measurement_theta_min      2.345
_cell_volume                     2479.0(4)
_computing_cell_refinement       'Bruker SAINT version 6.02a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker SMART 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  0.039
_diffrn_reflns_av_sigmaI/netI    0.053
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7936
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.566
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL version 6.12; Bruker, 2001)'
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.44
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         3179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0359
_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^)+(0.043P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                2461
_reflns_number_total             3180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b502209f.txt
_cod_data_source_block           COPZTZ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'difference Fourier map' was
changed to 'difmap'.

'_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        2479.0(5)
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C5.75 H4.38 Cl2.50 Co0.75 N4.13'
_cod_database_code               7203753