Rare metal-ion metathesis of a tetrahedral Zn(ii) core of a noncentrosymmetric (3,4)-connected 3D MOF.
Lee, Li-Wei; Kao, Ya-Chuan; Chung, Mei-Ying; Chang, Bor-Chen; Lee, Gene-Hsiang; Peng, Shie-Ming; Wang, Chih-Min; Liu, Yen-Hsiang; Lee, Sheng-Long; Lu, Kuang-Lieh; Dalton transactions (Cambridge, England : 2003) 48 (2019) 1950–1954; doi:10.1039/c8dt04472d

data_7048638
_publ_section_title
;
 Rare metal-ion metathesis of a tetrahedral Zn(ii) core of a
 noncentrosymmetric (3,4)-connected 3D MOF.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1950
_journal_page_last               1954
_journal_paper_doi               10.1039/c8dt04472d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C37 H34 N10 O14 Zn2'
_chemical_formula_weight         973.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-28 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.7794(16)
_cell_length_b                   12.6929(5)
_cell_length_c                   12.7024(5)
_cell_measurement_reflns_used    3412
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.56
_cell_measurement_theta_min      2.28
_cell_volume                     5768.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21837
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.277
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.6422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.093
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details
; 
 Flack x determined using 2226 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.022(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         6722
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0674
_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^)+(0.1131P)^2^+3.8364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.1886
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                5742
_reflns_number_total             6722
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04472d2.cif
_cod_data_source_block           1-Zn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7048638.cif.
;
_cod_database_code               7048638
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.718
_shelx_estimated_absorpt_t_max   0.871
_shelx_res_checksum              58098