Multiarylpolycarboxylate-mediated hybrid cobalt phosphate frameworks with supramolecular zeolitic topology and unusual i(2)o(2) connectivity.
Ding, Qing-Rong; Li, Li-Ming; Zhang, Lei; Zhang, Jian; Inorganic chemistry 54 (2015) 1209–1211; doi:10.1021/ic502895u

data_4342260
_publ_section_title
;
 Multiarylpolycarboxylate-mediated hybrid cobalt phosphate frameworks with
 supramolecular zeolitic topology and unusual i(2)o(2) connectivity.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1209
_journal_page_last               1211
_journal_paper_doi               10.1021/ic502895u
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C14 H9 Co O8 P, C6 H14 N2'
_chemical_formula_sum            'C20 H23 Cl0 Co N2 O8 P'
_chemical_formula_weight         509.30
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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_date             2014-01-23
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.240(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.1740(16)
_cell_length_b                   9.7329(7)
_cell_length_c                   10.7371(7)
_cell_measurement_reflns_used    2761
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1553
_cell_measurement_theta_min      2.6683
_cell_volume                     2102.5(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7895
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.83
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93540
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.256
_refine_diff_density_max         2.121
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1771P)^2^+3.1151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2360
_refine_ls_wR_factor_ref         0.2572
_reflns_number_gt                2854
_reflns_number_total             3701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502895u_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 4342260--4342261.cif.'
_cod_database_code               4342260
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), N1(H1a)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17a,H17b), C19(H19a,H19b), C18(H18a,H18b), C16(H16a,H16b), C15(H15a,
 H15b), C20(H20a,H20b)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C3(H3), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
2.d Tetrahedral OH refined with riding coordinates:
 O1(H1)
;