Synthesis and property investigation of two hexa-cobalt cluster based porous coordination polymers
Wang, Hai-Ning; Liu, Fu-Hong; Zhu, Yan-Fei; Wang, Xin-Long; Chen, Zhi-Hui; Su, Zhong-Min; CrystEngComm 15 (2013) 7402–; doi:10.1039/c3ce41044g

data_7214595
_publ_section_title
;
 Synthesis and property investigation of two hexa-cobalt cluster based
 porous coordination polymers
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7402
_journal_paper_doi               10.1039/c3ce41044g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C29 H34 Co3 N3 O15'
_chemical_formula_sum            'C29 H34 Co3 N3 O15'
_chemical_formula_weight         841.38
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.764(4)
_cell_length_b                   21.682(3)
_cell_length_c                   10.9330(14)
_cell_measurement_reflns_used    21882
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.876
_cell_measurement_theta_min      1.416
_cell_volume                     6818.5(16)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.600
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.600
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21882
_diffrn_reflns_point_group_measured_fraction_full 0.600
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         20.876
_diffrn_reflns_theta_min         1.416
_exptl_absorpt_coefficient_mu    1.517
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       block
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_platon_squeeze_details
;
;
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         3604
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0504P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1081
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2330
_reflns_number_total             3604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3ce41044g.txt
_cod_data_source_block           2
_cod_original_cell_volume        6818.5(15)
_cod_database_code               7214595
_shelx_estimated_absorpt_t_min   0.722
_shelx_estimated_absorpt_t_max   0.772
_shelxl_version_number           2013-4
_shelx_res_checksum              444
_shelx_hkl_checksum              70315