Crystal structure of poly[diaqua-(μ8-1,1′:2′,1′′-terphenyl-3,3′′,4′,5′-tetracarboxylato-κ8 O 1:O 2:O 3:O 4:O 5:O 6:O 7:O 8)dicopper(II)], C22H14Cu2O10
Li, Wenjun; Mai, Si Lang Jiu; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 849–850; doi:10.1515/ncrs-2019-0004

data_8105870
_publ_section_title
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 Crystal structure of
 poly[diaqua-(\m8-1,1&#x2032;:2&#x2032;,1&#x2032;&#x2032;-terphenyl-3,3&#x2032;&#x2032;,4&#x2032;,5&#x2032;-tetracarboxylato-\k8
 O 1:O 2:O 3:O 4:O 5:O 6:O 7:O 8)dicopper(II)], C22H14Cu2O10
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              849
_journal_page_last               850
_journal_paper_doi               10.1515/ncrs-2019-0004
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C11 H7 Cu O5'
_chemical_formula_sum            'C11 H7 Cu O5'
_chemical_formula_weight         282.71
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.7989(3)
_cell_length_b                   10.4284(3)
_cell_length_c                   23.6873(6)
_cell_measurement_reflns_used    2125
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3045
_cell_measurement_theta_min      3.0230
_cell_volume                     2173.51(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2542
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   34.00   80.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2642 -132.0000 -106.0000 46

  2 omega  -42.00   28.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2642  -57.0000   90.0000 70

  3 omega   43.00   80.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2642   57.0000    0.0000 37

  4 omega  -90.00  -64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8892  -37.0000 -180.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0763656000
_diffrn_orient_matrix_UB_12      0.0208825000
_diffrn_orient_matrix_UB_13      -0.0025728000
_diffrn_orient_matrix_UB_21      -0.0249429000
_diffrn_orient_matrix_UB_22      -0.0647850000
_diffrn_orient_matrix_UB_23      -0.0000173000
_diffrn_orient_matrix_UB_31      -0.0066440000
_diffrn_orient_matrix_UB_32      0.0018679000
_diffrn_orient_matrix_UB_33      0.0298005000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6566
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.361
_diffrn_reflns_theta_min         3.029
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.015
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91984
_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            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0336P)^2^+2.9478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1741
_reflns_number_total             2219
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0004_suppl.cif
_cod_data_source_block           1
_cod_database_code               8105870
_chemical_oxdiff_formula         'C H O N Cu'
_chemical_oxdiff_usercomment     HJY8.30-18
_shelx_estimated_absorpt_t_max   0.766
_shelx_estimated_absorpt_t_min   0.602
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
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;