Crystal structure of poly[diaqua-bis(μ 2-1,4-diaminobutane-N:N′)cobalt(II)] dichloride, C8H28Cl2CoN4O2
Jiehye, Shin; Jaeun, Kang; Do, Junghwan; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 413–415; doi:10.1515/ncrs-2022-0227

data_8107456
_publ_section_title
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 Crystal structure of poly[diaqua-bis(\m
 2-1,4-diaminobutane-N:N&#x2032;)cobalt(II)] dichloride, C8H28Cl2CoN4O2
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              413
_journal_page_last               415
_journal_paper_doi               10.1515/ncrs-2022-0227
_journal_volume                  238
_journal_year                    2023
_chemical_formula_sum            'C8 H28 Cl2 Co N4 O2'
_chemical_formula_weight         342.17
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.116(2)
_cell_length_b                   13.532(3)
_cell_length_c                   23.507(5)
_cell_measurement_reflns_used    16950
_cell_measurement_temperature    100.5
_cell_measurement_theta_max      29.860
_cell_measurement_theta_min      2.282
_cell_volume                     3217.9(12)
_computing_cell_refinement       'HKL3000sm [2]'
_computing_data_collection       'PAL BL2D-SMDC Program [1]'
_computing_data_reduction        'HKL3000sm [2]'
_computing_molecular_graphics    'DIAMOND 4.2.2 [5]'
_computing_publication_material  pubCIF
_computing_structure_refinement  'SHELXL-2018/3 [3, 4]'
_computing_structure_solution    'SHELXT 2018/2 [3, 4]'
_diffrn_ambient_temperature      100.5
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.60997
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            11425
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        21.468
_diffrn_reflns_theta_max         29.860
_diffrn_reflns_theta_min         2.282
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       poly
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+2.1438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1637
_reflns_number_total             1837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0227_suppl.cif
_cod_data_source_block           l
_cod_original_cell_volume        3217.8(11)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               8107456
_shelx_res_checksum              23489
_shelx_hkl_checksum              45625
_publcif_funding_html
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