Double layer zinc-UDP coordination polymers: structure and properties.
Qiu, Qi-Ming; Gu, Leilei; Ma, Hongwei; Yan, Li; Liu, Minghua; Li, Hui; Dalton transactions (Cambridge, England : 2003) 47 (2018) 14174–14178; doi:10.1039/c8dt01537f

data_7046229
_publ_section_title
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 Double layer zinc-UDP coordination polymers: structure and properties.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14174
_journal_page_last               14178
_journal_paper_doi               10.1039/c8dt01537f
_journal_volume                  47
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C19 H31 N4 O18 P2 Zn2, C19 H23 N4 O14 P2 Zn, 6(H2 O)'
_chemical_formula_sum            'C38 H66 N8 O38 P4 Zn3'
_chemical_formula_weight         1562.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-04-29
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
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2018-04-29 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.972(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1571(16)
_cell_length_b                   22.941(3)
_cell_length_c                   23.007(4)
_cell_measurement_reflns_used    15341
_cell_measurement_temperature    152(2)
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      2.30
_cell_volume                     5856.8(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      152.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51038
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.300
_exptl_absorpt_coefficient_mu    1.440
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.005(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         10273
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0422P)^2^+1.6416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8798
_reflns_number_total             10273
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01537f2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7046229.cif.'
_cod_database_code               7046229
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.771
_shelx_estimated_absorpt_t_min   0.672
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.995(13)
 0.005(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H,H) groups
 At 1.5 times of:
  All O(H) groups
3. Rigid bond restraints
 C21, O13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(C40) \\sim Ueq, Uanis(O21) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5.a Riding coordinates:
 O1(H1A,H1B), O32(H32A,H32B), O15(H15A,H15B), O24(H24A,H24B), O5(H5A,H5B),
 O27(H27), O23(H23A,H23B), O38(H38A,H38B), O25(H25A,H25B), O26(H26A,H26B),
 O34(H34A,H34B), O28(H28), O33(H33A,H33B), O35(H35A,H35B), O37(H37A,H37B),
 O36(H36A,H36B)
5.b Ternary CH refined with riding coordinates:
 C30(H30), C29(H29), C16(H16), C17(H17), C31(H31), C15(H15), C32(H32), C14(H14)
5.c Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C13(H13A,H13B)
5.d Aromatic/amide H refined with riding coordinates:
 N6(H6), C22(H22), N10(H10), C8(H8), C2(H2), C23(H23), C6(H6A), C37(H37),
 C7(H7), C12(H12), C5(H5), C20(H20), C41(H41), C38(H38), C19(H19), C1(H1),
 C42(H42), C11(H11A), C36(H36), C27(H27A), C35(H35), C26(H26)
5.e Tetrahedral OH refined with riding coordinates:
 O11(H11), O12(H12A)
;
_shelx_res_checksum              27363
_olex2_submission_special_instructions 'No special instructions were received'