Modulating the microporosity of cobalt phosphonates via positional isomerism of co-linkers
Zheng, Tao; Cai, Zhong-Sheng; Nie, Wei-Xuan; Ren, Min; Bao, Song-Song; Zheng, Li-Min; CrystEngComm 17 (2015) 8926–; doi:10.1039/C5CE01087J

data_7221696
_publ_section_title
;
 Modulating the microporosity of cobalt phosphonates via positional
 isomerism of co-linkers
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8926
_journal_paper_doi               10.1039/C5CE01087J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C46 H40 Co5 N8 O22 P2, 8(H2 O)'
_chemical_formula_sum            'C46 H56 Co5 N8 O30 P2'
_chemical_formula_weight         1557.57
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-06-02 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                95.282(3)
_cell_angle_beta                 105.188(2)
_cell_angle_gamma                91.394(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2565(14)
_cell_length_b                   10.1736(15)
_cell_length_c                   15.405(2)
_cell_measurement_reflns_used    4763
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.612
_cell_measurement_theta_min      2.320
_cell_volume                     1392.3(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10308
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.013
_exptl_absorpt_coefficient_mu    1.621
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             793
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0350P)^2^+1.6838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4513
_reflns_number_total             5435
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01087j2.cif
_cod_data_source_block           mo_20110914G_0m
_cod_depositor_comments
'Adding full bibliography for 7221696--7221699.cif.'
_cod_original_cell_volume        1392.3(4)
_cod_database_code               7221696
_shelx_estimated_absorpt_t_min   0.793
_shelx_estimated_absorpt_t_max   0.881
_shelxl_version_number           2013-4
_shelx_res_checksum              67885