Polynuclear Complexes as Precursor Templates for Hierarchical Microporous Graphitic Carbon: An Unusual Approach.
Kobielska, Paulina A.; Telford, Richard; Rowlandson, Jemma; Tian, Mi; Shahin, Zahraa; Demessence, Aude; Ting, Valeska P.; Nayak, Sanjit; ACS applied materials & interfaces 10 (2018) 25967–25971; doi:10.1021/acsami.8b10149

data_4515390
_publ_section_title
;
 Polynuclear Complexes as Precursor Templates for Hierarchical Microporous
 Graphitic Carbon: An Unusual Approach.
;
_journal_issue                   31
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              25967
_journal_page_last               25971
_journal_paper_doi               10.1021/acsami.8b10149
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C14 H15 Cl2 Cu1.5 N2 O4, C H4 O'
_chemical_formula_sum            'C15 H19 Cl2 Cu1.5 N2 O5'
_chemical_formula_weight         473.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     direct
_audit_creation_date             2018-05-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_cell_angle_alpha                117.754(2)
_cell_angle_beta                 118.399(2)
_cell_angle_gamma                91.783(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5418(4)
_cell_length_b                   10.6289(4)
_cell_length_c                   10.8622(4)
_cell_measurement_reflns_used    6037
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      63.67
_cell_measurement_theta_min      4.97
_cell_volume                     896.18(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      169.99
_diffrn_measured_fraction_theta_full 0.9903
_diffrn_measured_fraction_theta_max 0.9903
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7762
_diffrn_reflns_theta_full        58.9127
_diffrn_reflns_theta_max         58.91
_diffrn_reflns_theta_min         4.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.337
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.5330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0892 before and 0.0470 after correction.
The Ratio of minimum to maximum transmission is 0.7084.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.7548
_exptl_crystal_description       block
_exptl_crystal_F_000             477.7327
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.6790
_refine_diff_density_min         -0.5880
_refine_diff_density_rms         0.0918
_refine_ls_d_res_high            0.9002
_refine_ls_d_res_low             8.8972
_refine_ls_goodness_of_fit_ref   1.0765
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0765
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.5830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              9
_reflns_limit_k_min              -11
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                2404
_reflns_number_total             2547
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            am8b10149_si_003.cif
_cod_data_source_block           Comp1
_cod_database_code               4515390
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C13(H13a,H13b), C14(H14a,H14b)
2.c Aromatic/amide H refined with riding coordinates:
 C0aa(H0ab), C4(H4), C5(H5), C7(H7), C8(H8)
2.d Idealised Me refined as rotating group:
 C3(H3a,H3b,H3c)
;
_olex2_submission_original_sample_id snb111
_olex2_submission_special_instructions 'No special instructions were received'