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_7034684
_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_formula_moiety         '0.25(C216 H152 Cl28 Cu32 N72 O72)'
_chemical_formula_sum            'C54 H38 Cl7 Cu8 N18 O18'
_chemical_formula_weight         1983.49
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           66
_space_group_name_Hall           '-C 2 2c'
_space_group_name_H-M_alt        'C c c m'
_symmetry_space_group_name_Hall  '-C 2 2c'
_symmetry_space_group_name_H-M   'C c c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8022(7)
_cell_length_b                   24.0290(12)
_cell_length_c                   21.3108(8)
_cell_measurement_temperature    293(2)
_cell_volume                     8091.9(6)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0288
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10178
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.361
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3932
_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         1.276
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3676
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0595P)^2^+31.6573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                3225
_reflns_number_total             3676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00994d2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7034682--7034684.cif.'
_cod_database_code               7034684
_olex2_refinement_description
;
1. Others
 Fixed Sof: C2(0.5) C8(0.5) C9(0.5) H9(0.5) C3(0.5) H3(0.5) O6(0.5) C4(0.5)
 C5(0.5) H5(0.5) C13(0.5) H13(0.5) O0AA(0.5)
 Fixed U13: Cu1(0) Cu2(0) Cl4(0) O2(0) N5(0) Cl1(0) O1(0) O4(0)
 Fixed U23: Cu1(0) Cu2(0) Cl4(0) O2(0) N5(0) Cl1(0) O1(0) O4(0)
 Fixed Uiso: H17(0.039) H31(0.043) H10(0.036) H11(0.033) H15(0.068) H16(0.063)
 H1(0.06) H9(0.034) H3(0.036) H5(0.036) H13(0.037)
 Fixed X: H17(0.1661) H31(0.3453) H10(0.3082) H11(0.2463) H15(0.0965)
 H16(0.036) H1(0.5764) Cl1(0.25) H9(0.7057) H3(0.8414) H5(0.6916) H13(0.8276)
 Fixed Y: H17(0.0917) H31(0.1681) H10(0.057) H11(0.0218) H15(0.1424)
 H16(0.1089) H1(0.2828) Cl1(0.25) H9(0.2915) H3(0.3264) H5(0.3536) H13(0.3904)
 Fixed Z: Cu1(0.5) Cu2(0.5) Cl4(0.5) O2(0.5) H17(0.6225) H31(0.7167)
 H10(0.7761) H11(0.8663) H15(0.7385) H16(0.8298) H1(0.5915) N5(0.5) Cl1(0.5)
 O1(0.5) H9(0.3917) H3(0.3815) O4(0.5) H5(0.4339) H13(0.445) H2(0.5)
;
_olex2_submission_special_instructions 'No special instructions were received'