A new series of Co, Ni, Zn, and Cd metal-organic architectures driven by an unsymmetrical biphenyl-tricarboxylic acid: hydrothermal assembly, structural features and properties.
Gu, Jin-Zhong; Cai, Yan; Qian, Zi-Yue; Wen, Min; Shi, Zi-Fa; Lv, Dong-Yu; Kirillov, Alexander M.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 7431–7444; doi:10.1039/c8dt01299g

data_7046164
_publ_section_title
;
 A new series of Co, Ni, Zn, and Cd metal-organic architectures driven by
 an unsymmetrical biphenyl-tricarboxylic acid: hydrothermal assembly,
 structural features and properties.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7431
_journal_page_last               7444
_journal_paper_doi               10.1039/c8dt01299g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C39 H25 N5 O9 Zn, 4.5(H2 O)'
_chemical_formula_sum            'C39 H34 N5 O13.5 Zn'
_chemical_formula_weight         854.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-12-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-12-06 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.680(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.788(2)
_cell_length_b                   14.0450(7)
_cell_length_c                   21.0840(13)
_cell_measurement_reflns_used    1358
_cell_measurement_temperature    288.89(19)
_cell_measurement_theta_max      19.8000
_cell_measurement_theta_min      3.5890
_cell_volume                     7748.1(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      288.89(19)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega -101.00  -72.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  178.0000    0.0000 29

  2 omega  -20.00   25.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  -99.0000 -150.0000 45

  3 omega  -88.00  -62.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  178.0000   60.0000 26

  4 omega   -1.00   27.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   57.0000   90.0000 28

  5 omega   46.00   72.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  178.0000    0.0000 26

  6 omega  -48.00   29.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  -57.0000 -180.0000 77

  7 omega  -14.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   19.0000  150.0000 112

  8 omega  -15.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  -57.0000  -60.0000 61
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0135886000
_diffrn_orient_matrix_UB_12      -0.0091572000
_diffrn_orient_matrix_UB_13      -0.0224389000
_diffrn_orient_matrix_UB_21      -0.0229269000
_diffrn_orient_matrix_UB_22      -0.0156070000
_diffrn_orient_matrix_UB_23      -0.0248119000
_diffrn_orient_matrix_UB_31      -0.0049545000
_diffrn_orient_matrix_UB_32      0.0471265000
_diffrn_orient_matrix_UB_33      -0.0125920000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.1319
_diffrn_reflns_av_unetI/netI     0.1638
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23571
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         3.286
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         6877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1826
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0868P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.2341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3032
_reflns_number_total             6877
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01299g2.cif
_cod_data_source_block           307-14zn1
_cod_depositor_comments
'Adding full bibliography for 7046153--7046164.cif.'
_cod_original_cell_volume        7748.1(10)
_cod_original_formula_sum        'C39 H34 N5 O13.50 Zn'
_cod_database_code               7046164
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.865
_shelx_estimated_absorpt_t_min   0.843
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups, H15 of C15, H28 of C28, H16 of C16, H18 of C18, H10 of C10,
   H21 of C21, H11 of C11, H27 of C27, H29 of C29, {H9A,H9B} of O9, H30 of C30,
  H22 of C22, H7 of C7, H33 of C33, H34 of C34, H3A of C3, H6 of C6, H25 of C25,
   H17 of C17, H26 of C26, H38 of C38, H37 of C37
 At 1.2 times of:
  {H12A,H12B} of O12, {H10A,H10B} of O10, {H13A,H13B} of O13, {H14A,H14B} of
  O14, H39 of C39, {H15A,H15B} of O15
2. Others
 Fixed Sof: H13A(0.5) H13B(0.5) H14A(0.5) H14B(0.5)
3.a Riding coordinates:
 O10(H10A,H10B), O11(H11A), O12(H12A,H12B), O13(H13A,H13B), O14(H14A,H14B),
 O15(H15A,H15B)
3.b Rotating group:
 O9(H9A,H9B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C6(H6), C7(H7), C10(H10), C11(H11), C15(H15), C16(H16), C17(H17),
 C18(H18), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39)
3.d Tetrahedral OH refined with riding coordinates:
 O3(H3)
;
_olex2_date_sample_data_collection 2017-03-18
_olex2_submission_special_instructions 'No special instructions were received'