Crystal structure of catena-poly[tetraaqua-(μ2-succinonitrile-κ 2 N:N′)cobalt(II)] dinitrate, C4H12CoN4O10
Brito, Iván; González, Brayan; Cárdenas, Alejandro; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 837–838; doi:10.1515/ncrs-2017-0072

data_8106695
_publ_section_title
;
 Crystal structure of catena-poly[tetraaqua-(\m2-succinonitrile-\k 2
 N:N&#x2032;)cobalt(II)] dinitrate, C4H12CoN4O10
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              837
_journal_page_last               838
_journal_paper_doi               10.1515/ncrs-2017-0072
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C4 H12 Co1 N4 O10'
_chemical_formula_sum            'C4 H12 Co N4 O10'
_chemical_formula_weight         335.11
_chemical_name_common
;
Catena-[(\m-succinonitrile)-cobalt(II)]dinitrate
;
_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'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 104.184(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9379(7)
_cell_length_b                   6.0324(6)
_cell_length_c                   13.6542(13)
_cell_measurement_reflns_used    4127
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      58.982
_cell_measurement_theta_min      5.900
_cell_volume                     633.89(10)
_computing_cell_refinement       'APEX3 (Bruker, 2007) [1]'
_computing_data_collection       'APEX3 (Bruker, 2007) [1]'
_computing_data_reduction        'APEX3 (Bruker, 2007) [1]'
_computing_molecular_graphics    'PLATON (Spek, 2009)[3]'
_computing_publication_material  'PLATON (Spek, 2009)[3]'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)[2]'
_computing_structure_solution    'ShelXS97 (Sheldrick, 2015)[2]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.795
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS D8-Venture,Triumph-I\m-Cu'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.795
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14295
_diffrn_reflns_point_group_measured_fraction_full 0.795
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         58.982
_diffrn_reflns_theta_min         5.900
_exptl_absorpt_coefficient_mu    11.200
_exptl_absorpt_correction_T_max  0.326
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, R. H. (1995), [4]'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_description       Block
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0300(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0537P)^2^+0.3110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0899
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                780
_reflns_number_total             913
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0072_suppl.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8106695
_shelxl_version_number           2013-4
_shelx_res_checksum              32034
_shelx_hkl_checksum              76139
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n