Coordination polymers based on 1,1′-cobaltocenium dicarboxylate linkers
Kettner, Florian; Kischel, Marcus; Krautscheid, Harald; CrystEngComm 15 (2013) 8437–; doi:10.1039/c3ce41371c

data_7211170
_publ_section_title
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 Coordination polymers based on 1,1&#x2032;-cobaltocenium dicarboxylate
 linkers
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_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8437
_journal_paper_doi               10.1039/c3ce41371c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety
'C24 H16 Co2 O8 Zn, 2(H0.50 O0.25), H0.50 O0.25 '
_chemical_formula_sum            'C24 H17.5 Co2 O8.75 Zn'
_chemical_formula_weight         629.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2b'
_space_group_name_H-M_alt        'I 1 1 2/b'
_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                 90.00
_cell_angle_gamma                93.932(8)
_cell_formula_units_Z            4
_cell_length_a                   10.3301(10)
_cell_length_b                   10.2174(11)
_cell_length_c                   26.267(3)
_cell_measurement_reflns_used    8254
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      1.45
_cell_volume                     2765.9(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-AREA, STOE X-RED'
_computing_molecular_graphics    'DIAMOND 3.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS-2T'
_diffrn_measurement_method       '\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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            8504
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.55
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.090
_exptl_absorpt_correction_T_max  0.7804
_exptl_absorpt_correction_T_min  0.5449
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1262
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       0.0023(7)
_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   1.005
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0687
_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^)+(0.1464P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2108
_reflns_number_gt                1794
_reflns_number_total             2730
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41371c.txt
_cod_data_source_block           t943
_cod_depositor_comments
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 Updating space group information.

 Antanas Vaitkus,
 2018-08-09
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_cod_original_formula_sum        'C24 H17.50 Co2 O8.75 Zn'
_cod_database_code               7211170