Azide-bridged Cu(ii), Mn(ii) and Co(ii) coordination polymers constructed with a bifunctional ligand of 6-(1H-tetrazol-5-yl)-2,2'-bipyridine.
Tsao, Jung-Yu; Tsai, Jia-Dong; Yang, Chen-I; Dalton transactions (Cambridge, England : 2003) 45 (2016) 3388–3397; doi:10.1039/c5dt04773k

data_7037921
_publ_section_title
;
 Azide-bridged Cu(ii), Mn(ii) and Co(ii) coordination polymers constructed
 with a bifunctional ligand of 6-(1H-tetrazol-5-yl)-2,2'-bipyridine.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3388
_journal_page_last               3397
_journal_paper_doi               10.1039/c5dt04773k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C11 H7 Cu N9'
_chemical_formula_sum            'C11 H7 Cu N9'
_chemical_formula_weight         328.81
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-12-26
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-12-27 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.2110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7773(5)
_cell_length_b                   20.7006(16)
_cell_length_c                   8.3965(7)
_cell_measurement_reflns_used    5202
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      2.43
_cell_volume                     1177.72(16)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_laue_measured_fraction_full 0.991
_diffrn_reflns_laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7088
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         1.968
_exptl_absorpt_coefficient_mu    1.864
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1535 before and 0.0312 after correction.
The Ratio of minimum to maximum transmission is 0.8916.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2155
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0779P)^2^+1.5496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1213
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1997
_reflns_number_total             2155
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04773k2.cif
_cod_data_source_block           tjd209_2_chunk_0m
_cod_depositor_comments
'Adding full bibliography for 7037921--7037923.cif.'
_cod_database_code               7037921
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(C1) \\sim
Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C4(H4), C3(H3), C7(H7), C2(H2), C8(H8), C1(H1)
;
_shelx_res_checksum              21350
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'