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_7221698
_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
'2(C46 H40 Co5 N8 O22 P2), 14(H O0.50), 2(H2 O)'
_chemical_formula_sum            'C92 H110 Co10 N16 O59 P4'
_chemical_formula_weight         3097.13
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-06-04 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   31.773(3)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.298
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_cell_volume                     2826.0(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
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_computing_molecular_graphics    SHELXTL
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_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
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_diffrn_reflns_laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            22316
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         26.000
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_exptl_absorpt_correction_T_max  0.857
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            blue
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_exptl_crystal_description       lamellar
_exptl_crystal_F_000             1576
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_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
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_refine_ls_number_reflns         10808
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0402P)^2^+6.0557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.998
_reflns_friedel_fraction_full    0.999
_reflns_friedel_fraction_max     0.999
_reflns_number_gt                9146
_reflns_number_total             10808
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01087j2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7221696--7221699.cif.'
_cod_database_code               7221698
_shelx_estimated_absorpt_t_min   0.646
_shelx_estimated_absorpt_t_max   0.857
_shelxl_version_number           2013-4
_shelx_res_checksum              87854