Hydrothermal synthesis, structure and magnetic properties of a three-dimensional cobalt(ii) - aminophenyltetrazolate coordination polymer.
Smith, Tiffany M; Tichenor, Michael; Zhang, Yuan-Zhu; Dunbar, Kim R; Zubieta, Jon; Dalton transactions (Cambridge, England : 2003) 43 (2014) 7263–7268; doi:10.1039/c4dt00456f

data_7029732
_publ_section_title
;
 Hydrothermal synthesis, structure and magnetic properties of a
 three-dimensional cobalt(ii) - aminophenyltetrazolate coordination
 polymer.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7263
_journal_page_last               7268
_journal_paper_doi               10.1039/c4dt00456f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C28 H30 Co3 N20 O4'
_chemical_formula_sum            'C28 H30 Co3 N20 O4'
_chemical_formula_weight         887.51
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 102.492(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.6673(5)
_cell_length_b                   21.2751(15)
_cell_length_c                   13.0771(9)
_cell_measurement_reflns_used    2021
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.4185
_cell_measurement_theta_min      3.1847
_cell_volume                     1811.0(2)
_computing_cell_refinement       'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2010)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21478
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         1.860
_exptl_absorpt_coefficient_mu    1.424
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.77
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_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.131
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3708
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+1.7561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0552
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3442
_reflns_number_total             3708
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt00456f2.cif
_cod_data_source_block           mo_data_0m_a
_cod_depositor_comments
;Adding full bibliography for
 ./tmp-cod-update-bibliographies-12899/cifs/7029732.cif.
;
_cod_database_code               7029732
_shelx_estimated_absorpt_t_min   0.788
_shelx_estimated_absorpt_t_max   0.835
_shelxl_version_number           2013-4
_shelx_res_checksum              44556