Coordination polymers from a flexible alkyldiamine-derived ligand
Emerson, Adrian; Hawes, Chris Samuel; Knowles, Gregory P.; Chaffee, Alan L.; Batten, Stuart R.; Turner, David Roger; CrystEngComm  (2017) –; doi:10.1039/C7CE01133D

data_7228857
_publ_section_title
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 Coordination polymers from a flexible alkyldiamine-derived ligand
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01133D
_journal_year                    2017
_chemical_formula_moiety         'C70 H68 Cu4 N4 O20'
_chemical_formula_sum            'C70 H68 Cu4 N4 O20'
_chemical_formula_weight         1539.44
_chemical_name_common            1Cu
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-06-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-06-16 deposited with the CCDC.
2017-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.230(6)
_cell_length_b                   27.415(5)
_cell_length_c                   26.578(5)
_cell_measurement_reflns_used    176092
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      1.020
_cell_volume                     22027(7)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.1471
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            125449
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        23.258
_diffrn_reflns_theta_max         23.258
_diffrn_reflns_theta_min         1.020
_diffrn_source                   'Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             6336
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_platon_squeeze_details
'(replace by semicolon in column 1 when used as .sqf)'
_refine_diff_density_max         1.381
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         15498
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1758
_refine_ls_R_factor_gt           0.1137
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3257
_refine_ls_wR_factor_ref         0.3668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7337
_reflns_number_total             15498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01133d2.cif
_cod_data_source_block           1cu
_cod_database_code               7228857
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C48-C47
 1.55 with sigma of 0.002
 C67-C70
 1.49 with sigma of 0.02
 C59-C62
 1.49 with sigma of 0.02
 C8-C11
 1.49 with sigma of 0.02
 C19-C16
 1.49 with sigma of 0.02
 C35-C32
 1.49 with sigma of 0.02
3.a Rotating group:
 O18(H18A,H18B), O19(H19A,H19B), O17(H17A,H17B), O20(H20A,H20B)
3.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C55(H55A,H55B), C4(H4A,H4B), C2(H2A,H2B), C3(H3A,H3B),
 C12(H12A,H12B), C1(H1A,H1B), C47(H47A,H47B), C36(H36A,H36B), C37(H37A,H37B),
 C63(H63A,H63B), C39(H39A,H39B), C20(H20C,H20D), C38(H38A,H38B)
3.c Aromatic/amide H refined with riding coordinates:
 C44(H44), C18(H18), C25(H25), C31(H31), C68(H68), C52(H52), C69(H69),
 C26(H26), C58(H58), C42(H42), C9(H9), C33(H33), C53(H53), C50(H50), C10(H10),
 C45(H45), C17(H17), C34(H34), C57(H57), C22(H22), C23(H23), C49(H49), C30(H30),
  C15(H15), C41(H41), C6(H6), C66(H66), C60(H60), C14(H14), C7(H7), C61(H61),
 C65(H65)
;
_olex2_submission_special_instructions 'No special instructions were received'