Solvent-induced secondary building unit (SBU) variations in a series of Cu(ii) metal-organic frameworks derived from a bifunctional ligand.
Chen, Di-Ming; Ma, Jian-Gong; Cheng, Peng; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8926–8931; doi:10.1039/c5dt00994d

data_7034682
_publ_section_title
;
 Solvent-induced secondary building unit (SBU) variations in a series of
 Cu(ii) metal-organic frameworks derived from a bifunctional ligand.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8926
_journal_page_last               8931
_journal_paper_doi               10.1039/c5dt00994d
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C18 H12 Cl2 Cu4 N6 O6, Cl'
_chemical_formula_sum            'C18 H12 Cl3 Cu4 N6 O6'
_chemical_formula_weight         768.85
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-01-26
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_audit_update_record
;
2015-03-05 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.455(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3069(10)
_cell_length_b                   25.629(2)
_cell_length_c                   9.8560(8)
_cell_measurement_reflns_used    7809
_cell_measurement_temperature    133.2(5)
_cell_measurement_theta_max      28.7050
_cell_measurement_theta_min      3.5220
_cell_volume                     3360.2(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      133.2(5)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -10.00   85.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   77.0000   90.0000 95

  2 omega  -53.00   29.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -37.0000 -150.0000 82

  3 omega    5.00   78.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372 -129.0000 -157.7467 73

  4 omega  -51.00   32.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -57.0000   60.0000 83

  5 omega   -1.00   83.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   37.0000   30.0000 84

  6 omega    1.00   78.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   57.0000  -60.0000 77

  7 omega    5.00   87.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   57.0000 -150.0000 82

  8 omega  -37.00   47.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185   57.0000  -30.0000 84

  9 omega  -85.00  -27.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  139.0000  -92.3262 58
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0435179500
_diffrn_orient_matrix_UB_12      -0.0104589500
_diffrn_orient_matrix_UB_13      0.0297917000
_diffrn_orient_matrix_UB_21      0.0246340000
_diffrn_orient_matrix_UB_22      -0.0244391000
_diffrn_orient_matrix_UB_23      0.0075677000
_diffrn_orient_matrix_UB_31      0.0186252500
_diffrn_orient_matrix_UB_32      0.0076440500
_diffrn_orient_matrix_UB_33      0.0650431000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20837
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.014(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5904
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.6100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                5597
_reflns_number_total             5904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00994d2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7034682--7034684.cif.'
_cod_database_code               7034682
_chemical_oxdiff_formula         'C Cu'
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.02) H9(0.021) H10(0.021) H12(0.021) H15(0.025) H16(0.03)
 H20(0.025) H25(0.018) H27(0.029) H28(0.03) H31(0.018) H3(0.02)
 Fixed X: H1(-0.7629) H9(-0.1623) H10(0.0509) H12(-0.8542) H15(-0.9057) H16(-
 0.0738) H20(-0.3261) H25(-0.8828) H27(-0.2405) H28(-0.9931) H31(-1.1256)
 H3(0.0251)
 Fixed Y: H1(-0.301) H9(-0.4051) H10(-0.5371) H12(-0.2242) H15(-0.3611) H16(-
 0.5289) H20(-0.4217) H25(-0.1403) H27(-0.5456) H28(-0.2841) H31(-0.2227) H3(-
 0.3824)
 Fixed Z: H1(-0.6762) H9(-0.8494) H10(-0.7926) H12(-0.6519) H15(-0.3509) H16(-
 0.6146) H20(-0.7937) H25(-0.51) H27(-0.5711) H28(-0.3282) H31(-0.4277) H3(-
 0.8031)
;
_olex2_submission_special_instructions 'No special instructions were received'