Polar layered coordination polymers incorporating triazacyclononane-triphosphonate metalloligands.
Liu, Sheng-Bo; Bao, Song-Song; Zheng, Li-Min; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3758–3765; doi:10.1039/c9dt03858b

data_7701872
_publ_section_title
;
 Polar layered coordination polymers incorporating
 triazacyclononane-triphosphonate metalloligands.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3758
_journal_page_last               3765
_journal_paper_doi               10.1039/c9dt03858b
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C9 H21 Co N3 O10 P3 Zn, 2(H2 O)'
_chemical_formula_sum            'C9 H25 Co N3 O12 P3 Zn'
_chemical_formula_weight         584.53
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-01 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.3105(15)
_cell_length_b                   7.7290(6)
_cell_length_c                   11.2903(9)
_cell_measurement_reflns_used    5326
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      53.032
_cell_measurement_theta_min      3.787
_cell_volume                     1772.3(2)
_computing_cell_refinement       'APEX 3'
_computing_data_collection       'APEX 3'
_computing_data_reduction        "'APEX 3"
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker metal-jet'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11043
_diffrn_reflns_point_group_measured_fraction_full 0.837
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        52.963
_diffrn_reflns_theta_max         52.963
_diffrn_reflns_theta_min         3.787
_exptl_absorpt_coefficient_mu    8.386
_exptl_absorpt_correction_T_max  0.488
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.191
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.429
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.053(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2617
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1489
_reflns_Friedel_coverage         0.599
_reflns_Friedel_fraction_full    0.665
_reflns_Friedel_fraction_max     0.665
_reflns_number_gt                2239
_reflns_number_total             2617
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03858b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7701871--7701872.cif.'
_cod_database_code               7701872
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.285
_shelx_estimated_absorpt_t_max   0.488
_shelx_res_checksum              55816