A two-dimensional flexible porous coordination polymer based on Co(ii) and terpyridyl phosphine oxide
Feng, Juan; Li, Hongmiao; Yang, Qiuli; Wei, Shi-Chao; Zhang, Jianyong; Su, Cheng-Yong; Inorganic Chemistry Frontiers 2 (2015) 388–; doi:10.1039/C4QI00138A

data_4348308
_publ_section_title
;
 A two-dimensional flexible porous coordination polymer based on Co(ii)
 and terpyridyl phosphine oxide
;
_journal_issue                   4
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              388
_journal_paper_doi               10.1039/C4QI00138A
_journal_volume                  2
_journal_year                    2015
_chemical_formula_sum            'C143 H111 Cl9 Co4 N24 O31 P4'
_chemical_formula_weight         3340.21
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-11 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                78.679(3)
_cell_angle_beta                 84.134(2)
_cell_angle_gamma                71.745(3)
_cell_formula_units_Z            1
_cell_length_a                   14.1110(5)
_cell_length_b                   15.3337(5)
_cell_length_c                   18.7087(6)
_cell_measurement_reflns_used    8523
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      1.00000
_cell_measurement_theta_min      0.68984
_cell_volume                     3765.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.2417
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24009
_diffrn_reflns_theta_full        66.03
_diffrn_reflns_theta_max         66.03
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    5.942
_exptl_absorpt_correction_T_max  0.7554
_exptl_absorpt_correction_T_min  0.3828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1706
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     993
_refine_ls_number_reflns         12690
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0700
_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^)+(0.1309P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.2077
_reflns_number_gt                9019
_reflns_number_total             12690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00138a2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4348308
_diffrn_reflns_av_unetli/neti    0.0778