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_7034683
_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(C72 H48 Cl5.5 Cu8 N24 O16)'
_chemical_formula_sum            'C18 H12 Cl1.38 Cu2 N6 O4'
_chemical_formula_weight         552.16
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m 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                   7.0918(3)
_cell_length_b                   28.8888(15)
_cell_length_c                   19.0752(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3908.0(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5317
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1102
_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         0.931
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1975
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1259P)^2^+10.1798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2075
_reflns_number_gt                1632
_reflns_number_total             1975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00994d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7034682--7034684.cif.'
_cod_database_code               7034683
_olex2_refinement_description
;
1. Others
 Fixed Sof: C0A(0.5) H0A(0.5) C5(0.5) H5(0.5) C1AA(0.5) H1AA(0.5) C19(0.5)
 H19(0.5) Cl1(0.09375)
 Fixed U12: Cu2(0) Cl3(0) Cu4(0) N4(0) C8(0) C10(0) C1(0) Cl1(0)
 Fixed U13: Cu1(0) Cu2(0) Cl3(0) Cu4(0) N4(0) C8(0) C10(0) C1(0) Cl1(0)
 Fixed U23: Cu1(0) Cu2(0) Cl3(0) Cu4(0) Cl1(0)
 Fixed Uiso: H7(0.041) H0A(0.108) H5(0.093) H1AA(0.086) H19(0.106)
 Fixed X: Cu1(0.25) Cl3(0.5) Cu4(0) N4(0) H7(0.2745) C8(0) C10(0) H0A(0.2604)
 H5(0.2676) H1AA(0.2371) H19(0.251) C1(0) Cl1(0.5)
 Fixed Y: Cu1(0.25) Cu2(0) Cu4(0) H7(0.1858) H0A(0.0723) H5(0.1233)
 H1AA(0.1705) H19(0.1179) Cl1(0)
 Fixed Z: Cu1(0.5) Cu2(0) Cl3(0.5) Cu4(0) H7(0.3608) H0A(0.191) H5(0.2895)
 H1AA(0.237) H19(0.1441) Cl1(0)
;
_olex2_submission_special_instructions 'No special instructions were received'