Poly[bis(dimethylformamide-κO)-(μ8-5,5′′-dicarboxy-[1,1′:4′,1′′-terphenyl]-2′,3,3′′,5′-tetracarboxylato-κ8 O:O 1:O 2:O 3:O 4:O 5:O 6:O 7)dizinc(II)] — dimethylformamide (1/2), C18H19N2O8Zn
Li, Guoqiang; Chen, Guo; Liu, Yanping; Wang, Gao; Liu, Liyu; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1011–1013; doi:10.1515/ncrs-2020-0117

data_8105363
_publ_section_title
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 Poly[bis(dimethylformamide-\kO)-(\m8-5,5&#x2032;&#x2032;-dicarboxy-[1,1&#x2032;:4&#x2032;,1&#x2032;&#x2032;-terphenyl]-2&#x2032;,3,3&#x2032;&#x2032;,5&#x2032;-tetracarboxylato-\k8
 O:O 1:O 2:O 3:O 4:O 5:O 6:O 7)dizinc(II)] --- dimethylformamide (1/2),
 C18H19N2O8Zn
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_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1011
_journal_page_last               1013
_journal_paper_doi               10.1515/ncrs-2020-0117
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C15 H12 N O7 Zn, C3 H7 N O'
_chemical_formula_sum            'C18 H19 N2 O8 Zn'
_chemical_formula_weight         456.72
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.4714(12)
_cell_length_b                   10.9180(7)
_cell_length_c                   20.0697(14)
_cell_measurement_reflns_used    2640
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.381
_cell_measurement_theta_min      2.332
_cell_volume                     3828.4(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0592
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18620
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.03
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.7764
_exptl_absorpt_correction_T_min  0.7764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0763P)^2^+5.0441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                2334
_reflns_number_total             3373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2020-0117_suppl.cif
_cod_data_source_block           a
_cod_database_code               8105363
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Riding coordinates:
 O4(H4), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C3(H3), C10(H10), C6(H6), C15(H15), C18(H18)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C17(H17A,H17B,H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'