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_7214594
_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         'C68 H83 Co6 N7 O33'
_chemical_formula_sum            'C68 H83 Co6 N7 O33'
_chemical_formula_weight         1879.99
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 93.658(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.806(3)
_cell_length_b                   28.5540(14)
_cell_length_c                   24.3290(15)
_cell_measurement_reflns_used    30872
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.07
_cell_measurement_theta_min      1.10
_cell_volume                     7492(2)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30872
_diffrn_reflns_theta_full        23.07
_diffrn_reflns_theta_max         23.07
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  0.8396
_exptl_absorpt_correction_T_min  0.7975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         3.663
_refine_diff_density_min         -1.601
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10382
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.294
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.1299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3308
_refine_ls_wR_factor_ref         0.3457
_reflns_number_gt                7311
_reflns_number_total             10382
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce41044g.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        7491.5(18)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7214594