Varying structural motifs in oxyanions (NO3−, CO32−) and phenoxyacetate (PhOAc−) bridged coordination polymers derived from alkoxo-bridged dicopper building blocks with {Cu2O2} core
Mobin, Shaikh M.; Srivastava, Ashwini K.; Mathur, Pradeep; Lahiri, Goutam Kumar; RSC Advances 1 (2011) 893–; doi:10.1039/c1ra00155h

data_7238398
_publ_section_title
;
 Varying structural motifs in oxyanions (NO3&#x2212;, CO32&#x2212;) and
 phenoxyacetate (PhOAc&#x2212;) bridged coordination polymers derived from
 alkoxo-bridged dicopper building blocks with {Cu2O2} core
;
_journal_issue                   5
_journal_name_full               'RSC Advances'
_journal_page_first              893
_journal_paper_doi               10.1039/c1ra00155h
_journal_volume                  1
_journal_year                    2011
_chemical_formula_sum            'C15 H15 Cu N O4'
_chemical_formula_weight         336.82
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 93.631(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   4.794(5)
_cell_length_b                   24.697(5)
_cell_length_c                   11.500(5)
_cell_measurement_reflns_used    6296
_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      3.2963
_cell_volume                     1358.8(16)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4222
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_exptl_absorpt_coefficient_mu    1.622
_exptl_absorpt_correction_T_max  0.8047
_exptl_absorpt_correction_T_min  0.7066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.23
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_refine_diff_density_max         0.425
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_refine_ls_number_reflns         4222
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_refine_ls_R_factor_all          0.0601
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_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+2.9101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                3460
_reflns_number_total             4222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ra00155h.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7238398